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

52872341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-methoxy-2-oxo-chromen-4-yl)methylamino]benzamide 2-[(7-methoxy-2-oxo-chromen-4-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)	2.00	4.92	-15.9	3	6	0	95	324.336	5	↓ MOL2 SDF SMILES Flexibase

52874421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,5-difluoroanilino)methyl]-7-methoxy-chromen-2-one 4-[(2,5-difluoroanilino)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)	3.49	7.92	-11.62	1	4	0	51	317.291	4	↓ MOL2 SDF SMILES Flexibase

52896182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.38	8.39	-16.13	1	6	0	78	339.347	6	↓ MOL2 SDF SMILES Flexibase

52922124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-2-fluoro-anilino)methyl]-7-methoxy-chromen-2-one 4-[(3-chloro-2-fluoro-anilino)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)	3.98	8.36	-14.15	1	4	0	51	333.746	4	↓ MOL2 SDF SMILES Flexibase

24992425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-[(7-methoxy-2-oxo-chromen-4-yl)methylamino]-4-methyl-benzenesulfonamide N,N-diethyl-3-[(7-methoxy-2-oxo-…

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)	3.67	8.29	-18.27	1	7	0	89	430.526	8	↓ MOL2 SDF SMILES Flexibase

60511297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-chloro-4-(2-methoxyethoxy)anilino]methyl]-7-hydroxy-8-methyl-chromen-2-one 4-[[3-chloro-4-(2-methoxyethoxy)…

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)	4.09	6.36	-16.09	2	6	0	81	389.835	7	↓ MOL2 SDF SMILES Flexibase

69056047

Analogs

43304499

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,5-dimethylanilino)methyl]-6-ethyl-7-hydroxy-chromen-2-one 4-[(3,5-dimethylanilino)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)	4.83	8.47	-9.9	2	4	0	62	323.392	4	↓ MOL2 SDF SMILES Flexibase

69056236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-7-hydroxy-4-[(3-iodoanilino)methyl]chromen-2-one 6-ethyl-7-hydroxy-4-[(3-iodoanil…

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)	5.06	8.25	-10.68	2	4	0	62	421.234	4	↓ MOL2 SDF SMILES Flexibase

69056326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(7,8-dimethyl-2-oxo-chromen-4-yl)methylamino]-N,N-diethyl-2-methyl-benzenesulfonamide 5-[(7,8-dimethyl-2-oxo-chromen-4…

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	10.23	-18.62	1	6	0	80	428.554	7	↓ MOL2 SDF SMILES Flexibase

66861057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(7,8-dimethyl-2-oxo-chromen-4-yl)methylamino]phenyl]sulfanylbutanenitrile (3S)-3-[2-[(7,8-dimethyl-2-oxo-c…

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)	4.21	12.59	-15.68	1	4	0	66	378.497	6	↓ MOL2 SDF SMILES Flexibase

66861058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(7,8-dimethyl-2-oxo-chromen-4-yl)methylamino]phenyl]sulfanylbutanenitrile (3R)-3-[2-[(7,8-dimethyl-2-oxo-c…

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)	4.21	12.58	-17.41	1	4	0	66	378.497	6	↓ MOL2 SDF SMILES Flexibase

65567593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8-dimethyl-4-[[2-(methylsulfonylmethyl)anilino]methyl]chromen-2-one 7,8-dimethyl-4-[[2-(methylsulfon…

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)	3.32	7.99	-17.21	1	5	0	76	371.458	5	↓ MOL2 SDF SMILES Flexibase

56160684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(7-ethyl-2-oxo-chromen-4-yl)methylamino]-2-methoxy-phenoxy]acetamide 2-[5-[(7-ethyl-2-oxo-chromen-4-y…

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)	2.47	7.05	-22.91	3	7	0	104	382.416	8	↓ MOL2 SDF SMILES Flexibase

56162691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(7-hydroxy-8-methyl-2-oxo-chromen-4-yl)methylamino]-2-methoxy-phenyl]acetamide N-[4-[(7-hydroxy-8-methyl-2-oxo-…

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)	2.74	4.64	-16.81	3	7	0	101	368.389	5	↓ MOL2 SDF SMILES Flexibase

56162715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(7-ethyl-2-oxo-chromen-4-yl)methylamino]-2-methoxy-phenyl]acetamide N-[4-[(7-ethyl-2-oxo-chromen-4-y…

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)	3.29	8.21	-15.34	2	6	0	81	366.417	6	↓ MOL2 SDF SMILES Flexibase

56163306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(7-hydroxy-8-methyl-2-oxo-chromen-4-yl)methylamino]phenyl]propanamide N-[4-[(7-hydroxy-8-methyl-2-oxo-…

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)	3.60	6.03	-16.79	3	6	0	92	352.39	5	↓ MOL2 SDF SMILES Flexibase

56163329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(7-ethyl-2-oxo-chromen-4-yl)methylamino]phenyl]propanamide N-[4-[(7-ethyl-2-oxo-chromen-4-y…

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)	4.15	9.6	-15.3	2	5	0	71	350.418	6	↓ MOL2 SDF SMILES Flexibase

56171445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(7-hydroxy-8-methyl-2-oxo-chromen-4-yl)methylamino]phenyl]-N,N-dimethyl-acetamide 2-[4-[(7-hydroxy-8-methyl-2-oxo-…

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)	2.63	7.24	-17.92	2	6	0	83	366.417	5	↓ MOL2 SDF SMILES Flexibase

56171472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methylamino]phenyl]-N,N-dimethyl-acetamide 2-[4-[(6-isopropyl-7-methyl-2-ox…

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)	3.68	11.83	-15.71	1	5	0	63	392.499	6	↓ MOL2 SDF SMILES Flexibase

56171473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(7-ethyl-2-oxo-chromen-4-yl)methylamino]phenyl]-N,N-dimethyl-acetamide 2-[4-[(7-ethyl-2-oxo-chromen-4-y…

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)	3.18	10.82	-16.37	1	5	0	63	364.445	6	↓ MOL2 SDF SMILES Flexibase

56173007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-4-[(3-fluoro-4-methoxy-anilino)methyl]-7-hydroxy-chromen-2-one 6-ethyl-4-[(3-fluoro-4-methoxy-a…

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)	4.15	6.49	-14.69	2	5	0	72	343.354	5	↓ MOL2 SDF SMILES Flexibase

56173011

Analogs

25424935

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluoro-4-methoxy-anilino)methyl]-7-hydroxy-8-methyl-chromen-2-one 4-[(3-fluoro-4-methoxy-anilino)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)	3.69	5.67	-15.58	2	5	0	72	329.327	4	↓ MOL2 SDF SMILES Flexibase

56173605

Analogs

25424935

Draw Identity 99% 90% 80% 70%

Popular Name: 7-hydroxy-4-[(4-isopropoxyanilino)methyl]-8-methyl-chromen-2-one 7-hydroxy-4-[(4-isopropoxyanilin…

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)	4.34	7.17	-12.31	2	5	0	72	339.391	5	↓ MOL2 SDF SMILES Flexibase

56173630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.28	8.49	-17.45	2	7	0	90	396.443	8	↓ MOL2 SDF SMILES Flexibase

65975450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-hydroxy-4-[[3-(2-isopropoxyethoxymethyl)anilino]methyl]-8-methyl-chromen-2-one 7-hydroxy-4-[[3-(2-isopropoxyeth…

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)	4.00	7.99	-14.23	2	6	0	81	397.471	9	↓ MOL2 SDF SMILES Flexibase

69778211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-[(7-methyl-2-oxo-chromen-4-yl)methylamino]benzamide 2-methyl-4-[(7-methyl-2-oxo-chro…

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)	2.82	6.61	-16.46	3	5	0	85	322.364	4	↓ MOL2 SDF SMILES Flexibase

67444483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(7-methyl-2-oxo-chromen-4-yl)methylamino]phenyl]sulfanylacetamide 2-[2-[(7-methyl-2-oxo-chromen-4-…

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)	2.74	7.17	-17.66	3	5	0	85	354.431	6	↓ MOL2 SDF SMILES Flexibase

67472153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(difluoromethylsulfanyl)anilino]methyl]-7-methyl-chromen-2-one 4-[[4-(difluoromethylsulfanyl)an…

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)	4.61	10.42	-11.95	1	3	0	42	347.386	5	↓ MOL2 SDF SMILES Flexibase

67472237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-4-[(3-methylanilino)methyl]chromen-2-one 7-methyl-4-[(3-methylanilino)met…

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)	4.05	9.81	-9.38	1	3	0	42	279.339	3	↓ MOL2 SDF SMILES Flexibase

67472238

Analogs

6912329

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethyl-4-[(3-methylanilino)methyl]chromen-2-one 6,7-dimethyl-4-[(3-methylanilino…

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)	4.42	10.33	-9.15	1	3	0	42	293.366	3	↓ MOL2 SDF SMILES Flexibase

67472245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluoroanilino)methyl]-7-methyl-chromen-2-one 4-[(3-fluoroanilino)methyl]-7-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)	3.76	9.2	-11.13	1	3	0	42	283.302	3	↓ MOL2 SDF SMILES Flexibase

67472246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-4-[(3-fluoroanilino)methyl]chromen-2-one 7-ethyl-4-[(3-fluoroanilino)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)	4.23	9.97	-10.88	1	3	0	42	297.329	4	↓ MOL2 SDF SMILES Flexibase

67472248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluoroanilino)methyl]-6,7-dimethyl-chromen-2-one 4-[(3-fluoroanilino)methyl]-6,7-…

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)	4.14	9.76	-10.82	1	3	0	42	297.329	3	↓ MOL2 SDF SMILES Flexibase

67472263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.79	9.79	-14.39	1	5	0	69	323.348	5	↓ MOL2 SDF SMILES Flexibase

67472295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-chloro-7-ethyl-2-oxo-chromen-4-yl)methylamino]benzamide 4-[(6-chloro-7-ethyl-2-oxo-chrom…

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)	3.51	7.07	-14.72	3	5	0	85	356.809	5	↓ MOL2 SDF SMILES Flexibase

67472296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-methyl-2-oxo-chromen-4-yl)methylamino]benzamide 4-[(7-methyl-2-oxo-chromen-4-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)	2.44	5.95	-16.5	3	5	0	85	308.337	4	↓ MOL2 SDF SMILES Flexibase

67472298

Analogs

8211675

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-ethyl-2-oxo-chromen-4-yl)methylamino]benzamide 4-[(7-ethyl-2-oxo-chromen-4-yl)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)	2.91	6.71	-16.32	3	5	0	85	322.364	5	↓ MOL2 SDF SMILES Flexibase

67472300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6,7-dimethyl-2-oxo-chromen-4-yl)methylamino]benzamide 4-[(6,7-dimethyl-2-oxo-chromen-4…

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)	2.82	6.5	-16.19	3	5	0	85	322.364	4	↓ MOL2 SDF SMILES Flexibase

67472312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,5-dimethylanilino)methyl]-7-methyl-chromen-2-one 4-[(3,5-dimethylanilino)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)	4.45	10.46	-9.37	1	3	0	42	293.366	3	↓ MOL2 SDF SMILES Flexibase

67472328

Analogs

8211675

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-ethylanilino)methyl]-7-methyl-chromen-2-one 4-[(4-ethylanilino)methyl]-7-met…

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)	4.54	10.58	-9.14	1	3	0	42	293.366	4	↓ MOL2 SDF SMILES Flexibase

67472351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluoro-4-methyl-anilino)methyl]-7-methyl-chromen-2-one 4-[(3-fluoro-4-methyl-anilino)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)	4.16	9.85	-11.25	1	3	0	42	297.329	3	↓ MOL2 SDF SMILES Flexibase

67472422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-chromen-2-one 4-[[4-(difluoromethoxy)anilino]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)	4.24	8.69	-12.91	1	4	0	51	331.318	5	↓ MOL2 SDF SMILES Flexibase

67472423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(difluoromethoxy)anilino]methyl]-7-ethyl-chromen-2-one 4-[[4-(difluoromethoxy)anilino]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)	4.70	9.46	-12.65	1	4	0	51	345.345	6	↓ MOL2 SDF SMILES Flexibase

67472425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(difluoromethoxy)anilino]methyl]-6,7-dimethyl-chromen-2-one 4-[[4-(difluoromethoxy)anilino]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)	4.61	9.24	-12.59	1	4	0	51	345.345	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28756
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 = 28756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28756&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": "28756"        

    });
</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