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ZINC Item

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53331449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-7-propyl-2,3,4,5-tetrahydro…

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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)	1.12	5.4	-46.43	3	2	1	37	206.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	5.38	-3.14	2	2	0	35	205.301	2	↓ MOL2 SDF SMILES Flexibase

53331453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-7-propyl-2,3,4,5-tetrahydro…

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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)	1.12	5.41	-46.38	3	2	1	37	206.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	5	-3.15	2	2	0	35	205.301	2	↓ MOL2 SDF SMILES Flexibase

53331488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-cyclopropyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-cyclopropyl-7-propyl-2,3,…

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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)	2.84	9.14	-31	2	2	1	26	246.374	4	↓ MOL2 SDF SMILES Flexibase

53331492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-cyclopropyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-cyclopropyl-7-propyl-2,3,…

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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)	2.84	9.12	-30.31	2	2	1	26	246.374	4	↓ MOL2 SDF SMILES Flexibase

53331496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-methyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-methyl-7-propyl-2,3,4,5-t…

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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)	2.47	7.59	-33.22	2	2	1	26	220.336	3	↓ MOL2 SDF SMILES Flexibase

53331500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-methyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-methyl-7-propyl-2,3,4,5-t…

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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)	2.47	7.59	-33.22	2	2	1	26	220.336	3	↓ MOL2 SDF SMILES Flexibase

53331504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-isopropyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-isopropyl-7-propyl-2,3,4,…

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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)	3.14	8.93	-30.08	2	2	1	26	248.39	4	↓ MOL2 SDF SMILES Flexibase

53331506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-isopropyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-isopropyl-7-propyl-2,3,4,…

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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)	3.14	8.92	-30.08	2	2	1	26	248.39	4	↓ MOL2 SDF SMILES Flexibase

53331512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-ethyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-ethyl-7-propyl-2,3,4,5-te…

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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)	2.85	8.43	-32.07	2	2	1	26	234.363	4	↓ MOL2 SDF SMILES Flexibase

53331515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-ethyl-7-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-ethyl-7-propyl-2,3,4,5-te…

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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)	2.85	8.43	-32.03	2	2	1	26	234.363	4	↓ MOL2 SDF SMILES Flexibase

53331590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N,7-dipropyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N,7-dipropyl-2,3,4,5-tetrah…

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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)	3.35	9.18	-32.62	2	2	1	26	248.39	5	↓ MOL2 SDF SMILES Flexibase

53331594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N,7-dipropyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N,7-dipropyl-2,3,4,5-tetrah…

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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)	3.35	9.18	-32.58	2	2	1	26	248.39	5	↓ MOL2 SDF SMILES Flexibase

53365425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[(5R)-7-fluoro-2,3,4,5…

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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)	2.13	7.46	-6.1	1	3	0	38	263.312	2	↓ MOL2 SDF SMILES Flexibase

53365427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[(5R)-7-fluoro-2,3,4,5…

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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)	2.13	7.42	-6.78	1	3	0	38	263.312	2	↓ MOL2 SDF SMILES Flexibase

53365429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[(5R)-7-fluoro-2,3,4,5…

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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)	2.13	7.42	-6.8	1	3	0	38	263.312	2	↓ MOL2 SDF SMILES Flexibase

53365431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[(5R)-7-fluoro-2,3,4,5…

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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)	2.13	7.46	-6.1	1	3	0	38	263.312	2	↓ MOL2 SDF SMILES Flexibase

53366095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]thiophene-2-carboxamide N-[(5R)-7-fluoro-2,3,4,5-tetrahy…

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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)	2.26	7.25	-7.7	1	3	0	38	291.347	2	↓ MOL2 SDF SMILES Flexibase

53366098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]thiophene-2-carboxamide N-[(5S)-7-fluoro-2,3,4,5-tetrahy…

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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)	2.26	6.68	-10.94	1	3	0	38	291.347	2	↓ MOL2 SDF SMILES Flexibase

53369573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-allylsulfanyl-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide 2-allylsulfanyl-N-[(5R)-7-fluoro…

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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)	1.82	7.85	-8.77	1	3	0	38	295.379	5	↓ MOL2 SDF SMILES Flexibase

53369576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-allylsulfanyl-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide 2-allylsulfanyl-N-[(5S)-7-fluoro…

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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)	1.82	7.28	-12.74	1	3	0	38	295.379	5	↓ MOL2 SDF SMILES Flexibase

36970019

Analogs

34975014
34975016
34975033

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-tert-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-7-tert-butyl-9-methyl-2,3,4…

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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)	1.90	6.27	-46.46	3	2	1	37	234.363	1	↓ MOL2 SDF SMILES Flexibase

36970021

Analogs

34975033
34975035

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-tert-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-7-tert-butyl-9-methyl-2,3,4…

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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)	1.90	6.26	-46.4	3	2	1	37	234.363	1	↓ MOL2 SDF SMILES Flexibase

36970150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-(2-methoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-7-(2-methoxyethyl)-2,3,4,5-…

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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)	-0.02	3.69	-47.99	3	3	1	46	222.308	3	↓ MOL2 SDF SMILES Flexibase

36970152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-(2-methoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-7-(2-methoxyethyl)-2,3,4,5-…

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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)	-0.02	3.7	-47.73	3	3	1	46	222.308	3	↓ MOL2 SDF SMILES Flexibase

62566762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (5R)-2,3,4,5-tetrahydro-1-benzox…

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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)	2.10	5.74	-9.56	0	2	0	33	173.215	0	↓ MOL2 SDF SMILES Flexibase

62566764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (5S)-2,3,4,5-tetrahydro-1-benzox…

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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)	2.10	5.76	-5.45	0	2	0	33	173.215	0	↓ MOL2 SDF SMILES Flexibase

62566823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-7-methyl-2,3,4,5-tetrahydro…

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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)	1.96	4.01	-4.57	1	2	0	29	178.231	0	↓ MOL2 SDF SMILES Flexibase

62566825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-7-methyl-2,3,4,5-tetrahydro…

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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)	1.96	3.25	-4.31	1	2	0	29	178.231	0	↓ MOL2 SDF SMILES Flexibase

62566856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol 9-fluoro-2,3,4,5-tetrahydro-1-be…

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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)	1.65	3.42	-6.9	1	2	0	29	182.194	0	↓ MOL2 SDF SMILES Flexibase

62566857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol 9-fluoro-2,3,4,5-tetrahydro-1-be…

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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)	1.65	2.65	-5.78	1	2	0	29	182.194	0	↓ MOL2 SDF SMILES Flexibase

62566859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-7-fluoro-2,3,4,5-tetrahydro…

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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)	1.68	3.41	-4.07	1	2	0	29	182.194	0	↓ MOL2 SDF SMILES Flexibase

62566860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-7-fluoro-2,3,4,5-tetrahydro…

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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)	1.68	2.64	-4.08	1	2	0	29	182.194	0	↓ MOL2 SDF SMILES Flexibase

62567620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic (5R)-2,3,4,5-tetrahydro-1-benzox…

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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)	1.56	6.33	-51.1	0	3	-1	49	191.206	1	↓ MOL2 SDF SMILES Flexibase

62567621

Analogs

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Popular Name: (5S)-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic (5S)-2,3,4,5-tetrahydro-1-benzox…

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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)	1.56	6.33	-51.12	0	3	-1	49	191.206	1	↓ MOL2 SDF SMILES Flexibase

62567631

Analogs

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Popular Name: (5S)-8,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-8,9-dimethyl-2,3,4,5-tetrah…

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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)	2.34	4.63	-4.61	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-8,9-dimethyl-2,3,4,5-tetrah…

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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)	2.34	3.87	-4.46	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567634

Analogs

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Popular Name: (5R)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-7,9-dimethyl-2,3,4,5-tetrah…

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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)	2.34	4.73	-4.47	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-7,9-dimethyl-2,3,4,5-tetrah…

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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)	2.34	3.98	-4.34	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-6,9-dimethyl-2,3,4,5-tetrah…

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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)	2.34	4.42	-5.19	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-6,9-dimethyl-2,3,4,5-tetrah…

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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)	2.34	4.17	-5.22	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-6,8-dimethyl-2,3,4,5-tetrah…

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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)	2.34	4.06	-5.44	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-6,8-dimethyl-2,3,4,5-tetrah…

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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)	2.34	4.46	-5.5	1	2	0	29	192.258	0	↓ MOL2 SDF SMILES Flexibase

62567724

Analogs

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Popular Name: (5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-methoxy-2,3,4,5-tetrahydr…

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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)	-0.13	2.5	-50.18	3	3	1	46	194.254	1	↓ MOL2 SDF SMILES Flexibase

62567726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-methoxy-2,3,4,5-tetrahydr…

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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)	-0.13	2.5	-50.23	3	3	1	46	194.254	1	↓ MOL2 SDF SMILES Flexibase

62567757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-9-methoxy-2,3,4,5-tetrahydr…

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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)	1.35	3.17	-7.24	1	3	0	39	194.23	1	↓ MOL2 SDF SMILES Flexibase

62567759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-9-methoxy-2,3,4,5-tetrahydr…

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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)	1.35	2.47	-6.54	1	3	0	39	194.23	1	↓ MOL2 SDF SMILES Flexibase

62567760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-8-methoxy-2,3,4,5-tetrahydr…

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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)	1.57	2.64	-6.3	1	3	0	39	194.23	1	↓ MOL2 SDF SMILES Flexibase

62567763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-8-methoxy-2,3,4,5-tetrahydr…

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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)	1.57	1.87	-5.63	1	3	0	39	194.23	1	↓ MOL2 SDF SMILES Flexibase

62567765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5R)-7-methoxy-2,3,4,5-tetrahydr…

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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)	1.57	2.63	-5.2	1	3	0	39	194.23	1	↓ MOL2 SDF SMILES Flexibase

62567767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (5S)-7-methoxy-2,3,4,5-tetrahydr…

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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)	1.57	1.85	-5.28	1	3	0	39	194.23	1	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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