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

61703873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone 2-(4-fluorophenoxy)-1-[(3S)-3-hy…

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)	1.00	3.3	-13.35	1	4	0	50	239.246	3	↓ MOL2 SDF SMILES Flexibase

61703874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone 2-(4-fluorophenoxy)-1-[(3R)-3-hy…

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)	1.00	3.29	-14.18	1	4	0	50	239.246	3	↓ MOL2 SDF SMILES Flexibase

61703877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenoxy-propan-1-one (2S)-1-[(3S)-3-hydroxypyrrolidin…

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)	1.20	3.6	-14.75	1	4	0	50	235.283	3	↓ MOL2 SDF SMILES Flexibase

61703878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenoxy-propan-1-one (2R)-1-[(3S)-3-hydroxypyrrolidin…

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)	1.20	3.58	-14.72	1	4	0	50	235.283	3	↓ MOL2 SDF SMILES Flexibase

61703879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxy-propan-1-one (2S)-1-[(3R)-3-hydroxypyrrolidin…

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)	1.20	3.65	-15.23	1	4	0	50	235.283	3	↓ MOL2 SDF SMILES Flexibase

61703880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxy-propan-1-one (2R)-1-[(3R)-3-hydroxypyrrolidin…

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)	1.20	3.55	-15.67	1	4	0	50	235.283	3	↓ MOL2 SDF SMILES Flexibase

61703881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4-chloro-phenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone 2-(2-bromo-4-chloro-phenoxy)-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)	2.25	4.39	-14.57	1	4	0	50	334.597	3	↓ MOL2 SDF SMILES Flexibase

61703882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4-chloro-phenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone 2-(2-bromo-4-chloro-phenoxy)-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)	2.25	4.38	-15.44	1	4	0	50	334.597	3	↓ MOL2 SDF SMILES Flexibase

61703903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone 1-[(3S)-3-hydroxypyrrolidin-1-yl…

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)	1.23	3.94	-13.11	1	4	0	50	235.283	3	↓ MOL2 SDF SMILES Flexibase

61703904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone 1-[(3R)-3-hydroxypyrrolidin-1-yl…

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)	1.23	3.94	-13.97	1	4	0	50	235.283	3	↓ MOL2 SDF SMILES Flexibase

61703955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone 2-(3,4-dichlorophenoxy)-1-[(3S)-…

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)	2.12	4.21	-11.81	1	4	0	50	290.146	3	↓ MOL2 SDF SMILES Flexibase

61703956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone 2-(3,4-dichlorophenoxy)-1-[(3R)-…

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)	2.12	4.2	-12.57	1	4	0	50	290.146	3	↓ MOL2 SDF SMILES Flexibase

50245651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxy-ethanone 1-[(3R)-3-(aminomethyl)pyrrolidi…

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)	0.65	4.55	-54.22	3	4	1	57	235.307	4	↓ MOL2 SDF SMILES Flexibase

50245652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxy-ethanone 1-[(3S)-3-(aminomethyl)pyrrolidi…

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)	0.65	4.55	-54.2	3	4	1	57	235.307	4	↓ MOL2 SDF SMILES Flexibase

40332883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(2-aminophenoxy)acetyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[2-(2-aminophenoxy)acetyl…

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)	0.28	3.54	-20.36	3	6	0	85	277.324	4	↓ MOL2 SDF SMILES Flexibase

40332884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(2-aminophenoxy)acetyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[2-(2-aminophenoxy)acetyl…

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)	0.28	3.76	-20.47	3	6	0	85	277.324	4	↓ MOL2 SDF SMILES Flexibase

35625811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-[(1S)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[2-[(1S)-1-hydroxypropyl]…

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)	2.13	6.14	-13.33	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35625812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-[(1R)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[2-[(1R)-1-hydroxypropyl]…

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)	2.13	6.15	-13.64	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35625813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-[(1S)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[2-[(1S)-1-hydroxypropyl]…

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)	2.13	6.19	-13.56	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35625814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-[(1R)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[2-[(1R)-1-hydroxypropyl]…

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)	2.13	6.19	-13.15	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35626018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-ethanone 2-[2-[(1S)-1-hydroxypropyl]pheno…

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)	1.77	5.79	-13.38	1	4	0	50	263.337	5	↓ MOL2 SDF SMILES Flexibase

35626019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-ethanone 2-[2-[(1R)-1-hydroxypropyl]pheno…

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)	1.77	5.79	-13.41	1	4	0	50	263.337	5	↓ MOL2 SDF SMILES Flexibase

35626205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(1S)-1-hydroxyethyl]p…

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)	1.68	5.15	-13.1	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(1R)-1-hydroxyethyl]p…

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)	1.68	5.13	-13.23	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(1S)-1-hydroxyethyl]p…

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)	1.68	5.2	-13.05	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(1R)-1-hydroxyethyl]p…

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)	1.68	5.17	-13	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-hydroxyethyl]-2-methoxy-phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(1S)-1-hydroxyethyl]-…

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)	1.26	4.91	-16.63	1	5	0	59	293.363	5	↓ MOL2 SDF SMILES Flexibase

35626514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-hydroxyethyl]-2-methoxy-phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(1R)-1-hydroxyethyl]-…

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)	1.26	4.89	-16.73	1	5	0	59	293.363	5	↓ MOL2 SDF SMILES Flexibase

35626515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1S)-1-hydroxyethyl]-2-methoxy-phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(1S)-1-hydroxyethyl]-…

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)	1.26	4.94	-16.6	1	5	0	59	293.363	5	↓ MOL2 SDF SMILES Flexibase

35626516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1R)-1-hydroxyethyl]-2-methoxy-phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(1R)-1-hydroxyethyl]-…

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)	1.26	4.92	-16.52	1	5	0	59	293.363	5	↓ MOL2 SDF SMILES Flexibase

35626881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[2-[(1S)-1-hydroxyethyl]p…

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)	1.63	5.23	-12.89	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[2-[(1R)-1-hydroxyethyl]p…

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)	1.63	5.21	-13.09	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[2-[(1S)-1-hydroxyethyl]p…

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)	1.63	5.27	-13.05	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35626884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[2-[(1R)-1-hydroxyethyl]p…

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)	1.63	5.27	-12.76	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35627150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-ethanone 2-[2-[(1S)-1-hydroxyethyl]phenox…

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)	1.26	4.88	-12.94	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase

35627151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-ethanone 2-[2-[(1R)-1-hydroxyethyl]phenox…

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)	1.26	4.87	-12.91	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase

35627288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(3S)-3-hydroxybutyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(3S)-3-hydroxybutyl]p…

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)	2.54	6.69	-14.07	1	4	0	50	291.391	6	↓ MOL2 SDF SMILES Flexibase

35627289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(3R)-3-hydroxybutyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(3R)-3-hydroxybutyl]p…

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)	2.54	6.7	-13.09	1	4	0	50	291.391	6	↓ MOL2 SDF SMILES Flexibase

35627290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(3S)-3-hydroxybutyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(3S)-3-hydroxybutyl]p…

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)	2.54	6.73	-13.96	1	4	0	50	291.391	6	↓ MOL2 SDF SMILES Flexibase

35627291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(3R)-3-hydroxybutyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(3R)-3-hydroxybutyl]p…

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)	2.54	6.73	-12.95	1	4	0	50	291.391	6	↓ MOL2 SDF SMILES Flexibase

35627653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[3-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[3-[(1S)-1-hydroxyethyl]p…

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)	1.65	5.15	-13.9	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35627654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[3-[(1R)-1-hydroxyethyl]p…

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)	1.65	5.13	-13.84	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35627655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[3-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[3-[(1S)-1-hydroxyethyl]p…

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)	1.65	5.2	-13.46	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35627656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[3-[(1R)-1-hydroxyethyl]p…

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)	1.65	5.16	-13.44	1	4	0	50	263.337	4	↓ MOL2 SDF SMILES Flexibase

35628203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(1S)-1-hydroxypropyl]…

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	6.09	-13.42	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35628204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[4-[(1R)-1-hydroxypropyl]…

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	6.05	-13.56	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35628205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(1S)-1-hydroxypropyl]…

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	6.13	-13.38	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35628206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1R)-1-hydroxypropyl]phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[4-[(1R)-1-hydroxypropyl]…

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	6.1	-13.32	1	4	0	50	277.364	5	↓ MOL2 SDF SMILES Flexibase

35629163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(N-hydroxy-C-methyl-carbonimidoyl)-4-methyl-phenoxy]-1-pyrrolidin-1-yl-ethanone 2-[2-(N-hydroxy-C-methyl-carboni…

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	5.92	-16.23	1	5	0	62	276.336	4	↓ MOL2 SDF SMILES Flexibase

35629232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-(N-hydroxy-C-methyl-carbonimidoyl)-4-methyl-phenoxy]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[2-(N-hydroxy-C-methyl-ca…

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)	2.45	6.28	-16.51	1	5	0	62	290.363	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8648
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 = 8648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8648&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": "8648"        

    });
</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