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66123130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-5'-methoxy-6-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro-2H-oxepine-7,3'- (6S,7R)-5'-methoxy-6-methyl-1'-[…

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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)	4.38	11.03	-8.25	0	4	0	39	417.427	4	↓ MOL2 SDF SMILES Flexibase

66123132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-5'-methoxy-6-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro-2H-oxepine-7,3'- (6R,7S)-5'-methoxy-6-methyl-1'-[…

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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)	4.38	11.03	-8.05	0	4	0	39	417.427	4	↓ MOL2 SDF SMILES Flexibase

66123133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-5'-methoxy-6-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro-2H-oxepine-7,3'- (6S,7S)-5'-methoxy-6-methyl-1'-[…

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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)	4.38	10.95	-7.83	0	4	0	39	417.427	4	↓ MOL2 SDF SMILES Flexibase

66123138

Analogs

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Popular Name: (2R,7S)-4'-bromo-5-methyl-2-(phenoxymethyl)-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro- (2R,7S)-4'-bromo-5-methyl-2-(phe…

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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)	7.33	16.03	-9.87	0	4	0	39	572.421	6	↓ MOL2 SDF SMILES Flexibase

66123140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,7S)-4'-bromo-5-methyl-2-(phenoxymethyl)-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro- (2S,7S)-4'-bromo-5-methyl-2-(phe…

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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)	7.33	15.72	-9.19	0	4	0	39	572.421	6	↓ MOL2 SDF SMILES Flexibase

66123142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7R)-4'-bromo-5-methyl-2-(phenoxymethyl)-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro- (2R,7R)-4'-bromo-5-methyl-2-(phe…

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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)	7.33	15.73	-9.79	0	4	0	39	572.421	6	↓ MOL2 SDF SMILES Flexibase

66123148

Analogs

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Popular Name: (6S,7R)-1'-allyl-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6S,7R)-1'-allyl-5'-methoxy-6-me…

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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)	2.78	7.37	-7.45	0	4	0	39	299.37	3	↓ MOL2 SDF SMILES Flexibase

66123149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-1'-allyl-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6R,7S)-1'-allyl-5'-methoxy-6-me…

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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)	2.78	7.37	-7.47	0	4	0	39	299.37	3	↓ MOL2 SDF SMILES Flexibase

66123152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-1'-allyl-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6S,7S)-1'-allyl-5'-methoxy-6-me…

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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)	2.78	7.28	-7.46	0	4	0	39	299.37	3	↓ MOL2 SDF SMILES Flexibase

66123532

Analogs

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Popular Name: ethyl ethyl

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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)	4.56	12.35	-14.53	0	6	0	65	421.493	7	↓ MOL2 SDF SMILES Flexibase

66123534

Analogs

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Popular Name: ethyl ethyl

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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)	4.56	12.52	-13.67	0	6	0	65	421.493	7	↓ MOL2 SDF SMILES Flexibase

66123536

Analogs

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Popular Name: ethyl ethyl

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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)	4.56	12.37	-12.96	0	6	0	65	421.493	7	↓ MOL2 SDF SMILES Flexibase

66123631

Analogs

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Popular Name: methyl methyl

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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)	3.70	10.41	-11.23	0	6	0	65	407.466	5	↓ MOL2 SDF SMILES Flexibase

66123633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.70	10.41	-11.34	0	6	0	65	407.466	5	↓ MOL2 SDF SMILES Flexibase

66123635

Analogs

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Popular Name: methyl methyl

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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)	3.70	10.31	-11.46	0	6	0	65	407.466	5	↓ MOL2 SDF SMILES Flexibase

66123710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'- (6S,7R)-1'-[(2E)-3,7-dimethyloct…

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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)	5.65	12.25	-8.35	0	4	0	39	395.543	6	↓ MOL2 SDF SMILES Flexibase

66123712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'- (6R,7S)-1'-[(2E)-3,7-dimethyloct…

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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)	5.65	12.23	-8.5	0	4	0	39	395.543	6	↓ MOL2 SDF SMILES Flexibase

66123714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'- (6S,7S)-1'-[(2E)-3,7-dimethyloct…

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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)	5.65	12.1	-8.61	0	4	0	39	395.543	6	↓ MOL2 SDF SMILES Flexibase

66124205

Analogs

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Popular Name: methyl methyl

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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)	4.43	11.73	-11.02	0	5	0	56	456.336	4	↓ MOL2 SDF SMILES Flexibase

66124206

Analogs

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Popular Name: methyl methyl

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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)	4.43	11.69	-11.09	0	5	0	56	456.336	4	↓ MOL2 SDF SMILES Flexibase

66124209

Analogs

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Popular Name: methyl methyl

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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)	4.43	11.56	-11.35	0	5	0	56	456.336	4	↓ MOL2 SDF SMILES Flexibase

66128815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7S)-5-methyl-1'-(3-methylbut-2-enyl)-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline (2R,7S)-5-methyl-1'-(3-methylbut…

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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)	6.00	13.2	-10.35	0	4	0	39	403.522	5	↓ MOL2 SDF SMILES Flexibase

66128817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,7S)-5-methyl-1'-(3-methylbut-2-enyl)-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline (2S,7S)-5-methyl-1'-(3-methylbut…

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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)	6.00	13.13	-8.13	0	4	0	39	403.522	5	↓ MOL2 SDF SMILES Flexibase

66128820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7R)-5-methyl-1'-(3-methylbut-2-enyl)-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline (2R,7R)-5-methyl-1'-(3-methylbut…

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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)	6.00	13	-8.83	0	4	0	39	403.522	5	↓ MOL2 SDF SMILES Flexibase

66136325

Analogs

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Popular Name: (6S,7R)-1'-[(4-fluorophenyl)methyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]- (6S,7R)-1'-[(4-fluorophenyl)meth…

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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	9.83	-9.16	0	4	0	39	367.42	3	↓ MOL2 SDF SMILES Flexibase

66136326

Analogs

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Popular Name: (6R,7S)-1'-[(4-fluorophenyl)methyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]- (6R,7S)-1'-[(4-fluorophenyl)meth…

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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	9.83	-9.26	0	4	0	39	367.42	3	↓ MOL2 SDF SMILES Flexibase

66136327

Analogs

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Popular Name: (6S,7S)-1'-[(4-fluorophenyl)methyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]- (6S,7S)-1'-[(4-fluorophenyl)meth…

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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	9.74	-9.38	0	4	0	39	367.42	3	↓ MOL2 SDF SMILES Flexibase

66136343

Analogs

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Popular Name: (6S,7R)-4'-bromo-6-methyl-1'-(3-methylbut-2-enyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6S,7R)-4'-bromo-6-methyl-1'-(3-…

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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	10.03	-7.74	0	3	0	30	376.294	2	↓ MOL2 SDF SMILES Flexibase

66136344

Analogs

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Popular Name: (6R,7S)-4'-bromo-6-methyl-1'-(3-methylbut-2-enyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6R,7S)-4'-bromo-6-methyl-1'-(3-…

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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	-7.93	0	3	0	30	376.294	2	↓ MOL2 SDF SMILES Flexibase

66136345

Analogs

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Popular Name: (6S,7S)-4'-bromo-6-methyl-1'-(3-methylbut-2-enyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6S,7S)-4'-bromo-6-methyl-1'-(3-…

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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	9.85	-8.01	0	3	0	30	376.294	2	↓ MOL2 SDF SMILES Flexibase

66136464

Analogs

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Popular Name: (2R,7S)-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2R,7S)-5-methyl-2-(phenoxymethy…

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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)	4.08	8.35	-9.98	1	4	0	48	335.403	3	↓ MOL2 SDF SMILES Flexibase

66136465

Analogs

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Popular Name: (2S,7S)-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2S,7S)-5-methyl-2-(phenoxymethy…

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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)	4.08	8.14	-8.75	1	4	0	48	335.403	3	↓ MOL2 SDF SMILES Flexibase

66136466

Analogs

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Popular Name: (2R,7R)-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2R,7R)-5-methyl-2-(phenoxymethy…

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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)	4.08	8.08	-8.71	1	4	0	48	335.403	3	↓ MOL2 SDF SMILES Flexibase

66136560

Analogs

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Popular Name: (2R,7S)-4'-bromo-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2R,7S)-4'-bromo-5-methyl-2-(phe…

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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)	4.84	8.89	-9.94	1	4	0	48	414.299	3	↓ MOL2 SDF SMILES Flexibase

66136561

Analogs

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Popular Name: (2S,7S)-4'-bromo-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2S,7S)-4'-bromo-5-methyl-2-(phe…

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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)	4.84	8.6	-9.15	1	4	0	48	414.299	3	↓ MOL2 SDF SMILES Flexibase

66136562

Analogs

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Popular Name: (2R,7R)-4'-bromo-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2R,7R)-4'-bromo-5-methyl-2-(phe…

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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)	4.84	8.57	-9.1	1	4	0	48	414.299	3	↓ MOL2 SDF SMILES Flexibase

66136598

Analogs

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Popular Name: (2S,7R)-2,5-dimethylspiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2S,7R)-2,5-dimethylspiro[3,6-di…

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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)	2.77	5.45	-6.9	1	3	0	38	243.306	0	↓ MOL2 SDF SMILES Flexibase

66136599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7S)-2,5-dimethylspiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2R,7S)-2,5-dimethylspiro[3,6-di…

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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)	2.77	5.46	-6.89	1	3	0	38	243.306	0	↓ MOL2 SDF SMILES Flexibase

66136600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,7S)-2,5-dimethylspiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2S,7S)-2,5-dimethylspiro[3,6-di…

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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)	2.77	5.47	-6.52	1	3	0	38	243.306	0	↓ MOL2 SDF SMILES Flexibase

66136654

Analogs

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Popular Name: (6S,7R)-1'-[(4-bromophenyl)methyl]-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6S,7R)-1'-[(4-bromophenyl)methy…

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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)	4.31	11.11	-7.68	0	3	0	30	398.3	2	↓ MOL2 SDF SMILES Flexibase

66136655

Analogs

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Popular Name: (6R,7S)-1'-[(4-bromophenyl)methyl]-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6R,7S)-1'-[(4-bromophenyl)methy…

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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)	4.31	11.09	-7.66	0	3	0	30	398.3	2	↓ MOL2 SDF SMILES Flexibase

66136656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-1'-[(4-bromophenyl)methyl]-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (6S,7S)-1'-[(4-bromophenyl)methy…

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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)	4.31	11	-7.72	0	3	0	30	398.3	2	↓ MOL2 SDF SMILES Flexibase

66136660

Analogs

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Popular Name: (2R,7S)-1'-[(4-fluorophenyl)methyl]-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indo (2R,7S)-1'-[(4-fluorophenyl)meth…

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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)	5.89	14.28	-11.85	0	4	0	39	443.518	5	↓ MOL2 SDF SMILES Flexibase

66136661

Analogs

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Popular Name: (2S,7S)-1'-[(4-fluorophenyl)methyl]-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indo (2S,7S)-1'-[(4-fluorophenyl)meth…

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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)	5.89	14.24	-9.6	0	4	0	39	443.518	5	↓ MOL2 SDF SMILES Flexibase

66136662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7R)-1'-[(4-fluorophenyl)methyl]-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indo (2R,7R)-1'-[(4-fluorophenyl)meth…

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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)	5.89	14.06	-9.99	0	4	0	39	443.518	5	↓ MOL2 SDF SMILES Flexibase

66138687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,7R)-4'-bromo-2,5-dimethyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2S,7R)-4'-bromo-2,5-dimethyl-sp…

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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	5.92	-6.93	1	3	0	38	322.202	0	↓ MOL2 SDF SMILES Flexibase

66138689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7S)-4'-bromo-2,5-dimethyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2R,7S)-4'-bromo-2,5-dimethyl-sp…

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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	5.79	-6.49	1	3	0	38	322.202	0	↓ MOL2 SDF SMILES Flexibase

66138692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,7S)-4'-bromo-2,5-dimethyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2'-one (2S,7S)-4'-bromo-2,5-dimethyl-sp…

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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	6.01	-6.85	1	3	0	38	322.202	0	↓ MOL2 SDF SMILES Flexibase

66139224

Analogs

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Popular Name: (6S,7R)-1'-[(4-bromophenyl)methyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2 (6S,7R)-1'-[(4-bromophenyl)methy…

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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	10.39	-8.47	0	4	0	39	428.326	3	↓ MOL2 SDF SMILES Flexibase

66139227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-1'-[(4-bromophenyl)methyl]-5'-methoxy-6-methyl-spiro[3,6-dihydro-2H-oxepine-7,3'-indoline]-2 (6R,7S)-1'-[(4-bromophenyl)methy…

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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	10.39	-8.63	0	4	0	39	428.326	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 471446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
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