ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12402438

Analogs

16189259

Draw Identity 99% 90% 80% 70%

Popular Name: 1',5,5-trimethylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1',5,5-trimethylspiro[1,3-dioxan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	0.07	-8.95	0	4	0	39	247.294	0	↓ MOL2 SDF SMILES Flexibase

12402439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-5-phenyl-spiro[1,3-dioxane-2,3'-indoline]-2' 1'-(1,4-dioxa-8-azaspiro[4.5]dec…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	9.35	-11.1	0	7	0	60	450.535	3	↓ MOL2 SDF SMILES Flexibase

12402441

Analogs

20428339
20428480

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[[4-(4-methoxyphenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	7.24	-11.46	0	7	0	54	437.54	4	↓ MOL2 SDF SMILES Flexibase

12402442

Analogs

16217063
16450923
16578134

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-nitro-spiro[1,3-dioxane-2,3'-indoline]-2'- 1'-[[4-(4-methoxyphenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	6.86	-12.55	0	10	0	100	468.51	5	↓ MOL2 SDF SMILES Flexibase

12402443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(4-fluorophenyl)methyl]-5,5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	1.16	-10.25	0	4	0	39	341.382	2	↓ MOL2 SDF SMILES Flexibase

12402444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(4-fluorophenyl)methyl]-5-methyl-5-phenyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(4-fluorophenyl)methyl]-5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	1.36	-11	0	4	0	39	403.453	3	↓ MOL2 SDF SMILES Flexibase

12402445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-5-nitro-1'-[(4-nitrophenyl)methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-methyl-5-nitro-1'-[(4-nitrophe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	0.43	-17.12	0	10	0	130	399.359	4	↓ MOL2 SDF SMILES Flexibase

12402446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1'-[(4-nitrophenyl)methyl]-5-phenyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-methyl-1'-[(4-nitrophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	1.14	-14.12	0	7	0	85	430.46	4	↓ MOL2 SDF SMILES Flexibase

12402447

Analogs

4126157

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-5-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-(hydroxymethyl)-5-methyl-spiro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	0.5	-9.41	2	5	0	68	249.266	1	↓ MOL2 SDF SMILES Flexibase

16576792

Analogs

34568660
39915703
4838828

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-propylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one 1'-propylspiro[1,3-dioxane-2,3'-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	6.14	-9.18	0	4	0	39	247.294	2	↓ MOL2 SDF SMILES Flexibase

16578107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(benzyl-methyl-amino)methyl]-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(benzyl-methyl-amino)methyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	8.57	-10.33	0	5	0	42	366.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.96	-43.39	1	5	1	43	367.469	4	↓ MOL2 SDF SMILES Flexibase

16578110

Analogs

19831317
2253466
4865566

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(4-benzyl-1-piperidyl)methyl]-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(4-benzyl-1-piperidyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.77	13.66	-41.76	1	5	1	43	421.561	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	11.37	-9.23	0	5	0	42	420.553	4	↓ MOL2 SDF SMILES Flexibase

16578113

Analogs

19972698
1026683

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-5-phenyl-1'-(pyrrolidin-1-ylmethyl)spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-methyl-5-phenyl-1'-(pyrrolidin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	11.78	-39.57	1	5	1	43	379.48	3	↓ MOL2 SDF SMILES Flexibase

16578115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-5-methyl-1'-(1-piperidylmethyl)spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-(hydroxymethyl)-5-methyl-1'-(1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	6.03	-40.18	2	6	1	63	347.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	3.76	-10.39	1	6	0	62	346.427	3	↓ MOL2 SDF SMILES Flexibase

16578118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-5-nitro-1'-(1-piperidylmethyl)spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-methyl-5-nitro-1'-(1-piperidyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	8.86	-40.34	1	8	1	89	362.406	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	6.59	-10.03	0	8	0	88	361.398	3	↓ MOL2 SDF SMILES Flexibase

16578126

Analogs

19866232
19972698
20428336
20428476
20428482

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-5-phenyl-spiro[1,3-dioxane-2,3'-indoline]-2'- 1'-[[4-(4-fluorophenyl)piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.01	11.79	-11.55	0	6	0	45	487.575	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.01	14.05	-47.96	1	6	1	46	488.583	4	↓ MOL2 SDF SMILES Flexibase

16578128

Analogs

20058370
20428476
20428482
15226424
16489104

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-dimethyl-1'-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 5,5-dimethyl-1'-[[4-(4-nitrophen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	9.73	-14.83	0	9	0	91	452.511	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	11.97	-57.95	1	9	1	92	453.519	4	↓ MOL2 SDF SMILES Flexibase

16578131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[[4-(3-chlorophenyl)piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	9.53	-9.91	0	6	0	45	441.959	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	11.77	-45.09	1	6	1	46	442.967	3	↓ MOL2 SDF SMILES Flexibase

16578134

Analogs

19848450
20681497
15231452
12402442

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-5-nitro-spiro[1,3-dioxane-2,3'-indoline]-2'-o 1'-[[4-(3-chlorophenyl)piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.16	-10.86	0	9	0	91	472.929	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	11.4	-47.97	1	9	1	92	473.937	4	↓ MOL2 SDF SMILES Flexibase

16578136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[[4-(2-fluorophenyl)piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	9.52	-10	0	6	0	45	425.504	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	11.78	-37.48	1	6	1	46	426.512	3	↓ MOL2 SDF SMILES Flexibase

16578139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-5-nitro-spiro[1,3-dioxane-2,3'-indoline]-2'-o 1'-[[4-(2-fluorophenyl)piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	9.15	-10.87	0	9	0	91	456.474	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	11.41	-40.07	1	9	1	92	457.482	4	↓ MOL2 SDF SMILES Flexibase

16578142

Analogs

19809020
19809027
19866232
20123783
20428336

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-5-phenyl-spiro[1,3-dioxane-2,3'-indoline]-2'- 1'-[[4-(2-fluorophenyl)piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	11.89	-13.22	0	6	0	45	487.575	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.96	14.13	-39.4	1	6	1	46	488.583	4	↓ MOL2 SDF SMILES Flexibase

16578145

Analogs

19831301
4173588

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-5-methyl-1'-(morpholinomethyl)spiro[1,3-dioxane-2,3'-indoline]-2'-one 5-(hydroxymethyl)-5-methyl-1'-(m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	1.3	-11.12	1	7	0	71	348.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	3.62	-42.01	2	7	1	73	349.407	3	↓ MOL2 SDF SMILES Flexibase

16578147

Analogs

16524795

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,5-dimethyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-(3,4-dihydro-1H-isoquinolin-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	9.13	-10.63	0	5	0	42	378.472	2	↓ MOL2 SDF SMILES Flexibase

16578150

Analogs

4718115
4721819

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(2,6-dichlorophenyl)methyl]-5-methyl-5-nitro-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(2,6-dichlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	9.59	-10.64	0	7	0	85	423.252	3	↓ MOL2 SDF SMILES Flexibase

16578153

Analogs

39915706
4717127

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(2,6-dichlorophenyl)methyl]-5-methyl-5-phenyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(2,6-dichlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	12.8	-9.01	0	4	0	39	454.353	3	↓ MOL2 SDF SMILES Flexibase

38587645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-ethylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-ethylspiro[1,3-dioxane-2,3'-i…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	5.4	-9.37	0	4	0	39	233.267	1	↓ MOL2 SDF SMILES Flexibase

38587649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-isopropylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-isopropylspiro[1,3-dioxane-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	5.91	-9.11	0	4	0	39	247.294	1	↓ MOL2 SDF SMILES Flexibase

38587653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-isobutylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-isobutylspiro[1,3-dioxane-2,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	6.68	-8.85	0	4	0	39	261.321	2	↓ MOL2 SDF SMILES Flexibase

38587660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-butylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-butylspiro[1,3-dioxane-2,3'-i…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	6.94	-9.17	0	4	0	39	261.321	3	↓ MOL2 SDF SMILES Flexibase

38587665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-pentylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-pentylspiro[1,3-dioxane-2,3'-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	7.72	-9.05	0	4	0	39	275.348	4	↓ MOL2 SDF SMILES Flexibase

38587670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-isopentylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-isopentylspiro[1,3-dioxane-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	7.44	-8.93	0	4	0	39	275.348	3	↓ MOL2 SDF SMILES Flexibase

38587674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-hexylspiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-hexylspiro[1,3-dioxane-2,3'-i…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	8.5	-9.09	0	4	0	39	289.375	5	↓ MOL2 SDF SMILES Flexibase

38587678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(2-allyloxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(2-allyloxyphenyl)methyl]spi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	10.16	-11.78	0	5	0	48	351.402	5	↓ MOL2 SDF SMILES Flexibase

38587682

Analogs

39915654

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(4-hexoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(4-hexoxyphenyl)methyl]spiro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.19	11.71	-11.47	0	5	0	48	395.499	8	↓ MOL2 SDF SMILES Flexibase

38587686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(2,4-dichlorophenyl)methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(2,4-dichlorophenyl)methyl]s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	9.24	-10.92	0	4	0	39	364.228	2	↓ MOL2 SDF SMILES Flexibase

38587690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[2-(4-acetylphenoxy)ethyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[2-(4-acetylphenoxy)ethyl]spi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	8.46	-15.24	0	6	0	65	367.401	5	↓ MOL2 SDF SMILES Flexibase

38587694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[2-(2-isopropyl-5-methyl-phenoxy)ethyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[2-(2-isopropyl-5-methyl-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	10.65	-10.31	0	5	0	48	381.472	5	↓ MOL2 SDF SMILES Flexibase

38587698

Analogs

11666525

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[3-(4-methoxyphenoxy)propyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[3-(4-methoxyphenoxy)propyl]s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	8.05	-12.92	0	6	0	57	369.417	6	↓ MOL2 SDF SMILES Flexibase

38587704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[3-(2-isopropyl-5-methyl-phenoxy)propyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[3-(2-isopropyl-5-methyl-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	11.46	-11.8	0	5	0	48	395.499	6	↓ MOL2 SDF SMILES Flexibase

38587708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(5-phenyl-1,3,4-oxadiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	4.4	-13.87	0	7	0	78	363.373	3	↓ MOL2 SDF SMILES Flexibase

38587711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-ethyl-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-ethyl-5'-methyl-spiro[1,3-dio…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	6.05	-9.19	0	4	0	39	247.294	1	↓ MOL2 SDF SMILES Flexibase

38587713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-isopropyl-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-isopropyl-5'-methyl-spiro[1,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.56	-8.98	0	4	0	39	261.321	1	↓ MOL2 SDF SMILES Flexibase

38587716

Analogs

8046570

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-isobutyl-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-isobutyl-5'-methyl-spiro[1,3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	7.18	-8.98	0	4	0	39	275.348	2	↓ MOL2 SDF SMILES Flexibase

38587719

Analogs

8046571

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-butyl-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-butyl-5'-methyl-spiro[1,3-dio…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	7.59	-8.98	0	4	0	39	275.348	3	↓ MOL2 SDF SMILES Flexibase

38587722

Analogs

8046572

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-isopentyl-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-isopentyl-5'-methyl-spiro[1,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	8.08	-8.85	0	4	0	39	289.375	3	↓ MOL2 SDF SMILES Flexibase

38587725

Analogs

8046573

Draw Identity 99% 90% 80% 70%

Popular Name: 5'-methyl-1'-pentyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 5'-methyl-1'-pentyl-spiro[1,3-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	8.37	-8.85	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase

38587729

Analogs

8046574

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-hexyl-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-hexyl-5'-methyl-spiro[1,3-dio…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	9.16	-8.91	0	4	0	39	303.402	5	↓ MOL2 SDF SMILES Flexibase

38587731

Analogs

8046584

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(2-allyloxyphenyl)methyl]-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(2-allyloxyphenyl)methyl]-5'…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	10.95	-11.28	0	5	0	48	365.429	5	↓ MOL2 SDF SMILES Flexibase

38587734

Analogs

39915682
8046592

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-[(4-hexoxyphenyl)methyl]-5'-methyl-spiro[1,3-dioxane-2,3'-indoline]-2'-one 1'-[(4-hexoxyphenyl)methyl]-5'-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.62	12.37	-11.27	0	5	0	48	409.526	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101170
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 101170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101170&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "101170"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations