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ZINC Item

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22652903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-difluoro-benzamide N-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.86	6.54	-18.83	1	4	0	48	305.28	2	↓ MOL2 SDF SMILES Flexibase

22652907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluoro-benzamide N-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.86	6.55	-17.23	1	4	0	48	305.28	2	↓ MOL2 SDF SMILES Flexibase

13012440

Analogs

19838306

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-benzamide N-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.64	5.74	-16.84	1	5	0	57	299.326	3	↓ MOL2 SDF SMILES Flexibase

23039766

Analogs

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Popular Name: 5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxy-benzamide 5-chloro-N-(3,4-dihydro-2H-1,5-b…

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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)	3.75	5.34	-18.76	2	5	0	68	319.744	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.36	-56.62	1	5	-1	71	318.736	2	↓ MOL2 SDF SMILES Flexibase

23039801

Analogs

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Popular Name: 2-(difluoromethoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide 2-(difluoromethoxy)-N-(3,4-dihyd…

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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)	3.72	7.14	-19.61	1	5	0	57	335.306	4	↓ MOL2 SDF SMILES Flexibase

13428090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[3-(dipropylsulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[3-(dipropylsulfamoyl)benzoyl…

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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)	3.67	7.65	-51.34	1	9	-1	125	475.543	9	↓ MOL2 SDF SMILES Flexibase

13428092

Analogs

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Popular Name: 8-[(4-dimethylamino-3-nitro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(4-dimethylamino-3-nitro-benz…

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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)	2.62	7.71	-48.41	1	10	-1	137	400.367	5	↓ MOL2 SDF SMILES Flexibase

13428095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3-methylsulfonylbenzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(3-methylsulfonylbenzoyl)amin…

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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)	1.47	3.96	-55	1	8	-1	122	390.393	4	↓ MOL2 SDF SMILES Flexibase

13428105

Analogs

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Popular Name: 8-[(3-chloro-5-ethoxy-4-propoxy-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(3-chloro-5-ethoxy-4-propoxy-…

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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)	4.33	8.98	-47.55	1	8	-1	106	448.879	8	↓ MOL2 SDF SMILES Flexibase

13428152

Analogs

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Popular Name: 8-[(3-bromo-4-methoxy-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(3-bromo-4-methoxy-benzoyl)am…

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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)	3.42	6.41	-47.15	1	7	-1	97	421.223	4	↓ MOL2 SDF SMILES Flexibase

13428156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[3-(methoxy-methyl-sulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[3-(methoxy-methyl-sulfamoyl)…

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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)	1.87	4.59	-54.24	1	10	-1	134	435.434	6	↓ MOL2 SDF SMILES Flexibase

13428157

Analogs

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Popular Name: 8-[(2-bromo-4-fluoro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(2-bromo-4-fluoro-benzoyl)ami…

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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)	3.53	7.14	-45.99	1	6	-1	88	409.187	3	↓ MOL2 SDF SMILES Flexibase

13428158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2,4-dichloro-5-fluoro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(2,4-dichloro-5-fluoro-benzoy…

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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)	4.00	7.51	-45.6	1	6	-1	88	399.181	3	↓ MOL2 SDF SMILES Flexibase

13428166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[4-methoxy-3-(methoxy-methyl-sulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxy 8-[[4-methoxy-3-(methoxy-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)	1.88	4.41	-55.22	1	11	-1	144	465.46	7	↓ MOL2 SDF SMILES Flexibase

13428173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-methoxy-5-nitro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(2-methoxy-5-nitro-benzoyl)am…

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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)	3.12	7.56	-57.75	1	10	-1	143	387.324	5	↓ MOL2 SDF SMILES Flexibase

13428176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-methoxy-5-methyl-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(2-methoxy-5-methyl-benzoyl)a…

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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)	3.61	7.57	-54.78	1	7	-1	97	356.354	4	↓ MOL2 SDF SMILES Flexibase

13428194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[4-(methoxy-methyl-sulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[4-(methoxy-methyl-sulfamoyl)…

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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	4.4	-50.67	1	10	-1	134	435.434	6	↓ MOL2 SDF SMILES Flexibase

13428200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3-fluoro-4-methyl-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(3-fluoro-4-methyl-benzoyl)am…

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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)	3.17	7.14	-46.91	1	6	-1	88	344.318	3	↓ MOL2 SDF SMILES Flexibase

13428209

Analogs

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Popular Name: 8-[[4-(trifluoromethylsulfanyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[4-(trifluoromethylsulfanyl)b…

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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)	6.61	7.92	-47.84	1	6	-1	88	412.365	5	↓ MOL2 SDF SMILES Flexibase

13428210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-bromo-2-fluoro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(4-bromo-2-fluoro-benzoyl)ami…

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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)	3.53	7.15	-47.44	1	6	-1	88	409.187	3	↓ MOL2 SDF SMILES Flexibase

13428213

Analogs

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Popular Name: 8-[(4-chloro-2-fluoro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(4-chloro-2-fluoro-benzoyl)am…

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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)	3.40	7.05	-47.6	1	6	-1	88	364.736	3	↓ MOL2 SDF SMILES Flexibase

13428238

Analogs

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Popular Name: 8-[[3-(methylsulfonylmethyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[3-(methylsulfonylmethyl)benz…

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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)	1.97	4.65	-63.19	1	8	-1	122	404.42	5	↓ MOL2 SDF SMILES Flexibase

13428244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(5-methylsulfanyl-2-nitro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(5-methylsulfanyl-2-nitro-ben…

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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)	2.95	8.99	-55.53	1	9	-1	134	403.392	5	↓ MOL2 SDF SMILES Flexibase

13428253

Analogs

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Popular Name: 8-[(2-bromo-5-fluoro-benzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[(2-bromo-5-fluoro-benzoyl)ami…

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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)	3.53	7.14	-49.27	1	6	-1	88	409.187	3	↓ MOL2 SDF SMILES Flexibase

13428266

Analogs

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Popular Name: 8-[[3-(isopropylsulfamoyl)-4-methoxy-benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[3-(isopropylsulfamoyl)-4-met…

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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)	2.35	3.94	-53.11	2	10	-1	143	463.488	7	↓ MOL2 SDF SMILES Flexibase

13428267

Analogs

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Popular Name: 8-[[4-(isopropylsulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[4-(isopropylsulfamoyl)benzoy…

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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)	2.37	4.04	-51.04	2	9	-1	134	433.462	6	↓ MOL2 SDF SMILES Flexibase

13428268

Analogs

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Popular Name: 8-[[4-(sec-butylsulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[4-(sec-butylsulfamoyl)benzoy…

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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)	2.90	4.86	-50.98	2	9	-1	134	447.489	7	↓ MOL2 SDF SMILES Flexibase

13428269

Analogs

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Popular Name: 8-[[4-(sec-butylsulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[4-(sec-butylsulfamoyl)benzoy…

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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)	2.90	4.96	-51.2	2	9	-1	134	447.489	7	↓ MOL2 SDF SMILES Flexibase

13428273

Analogs

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Popular Name: 8-[[3-(allylsulfamoyl)benzoyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[3-(allylsulfamoyl)benzoyl]am…

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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)	2.32	4.01	-53.04	2	9	-1	134	431.446	7	↓ MOL2 SDF SMILES Flexibase

60322654

Analogs

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Popular Name: 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide 4-[butyl(methyl)amino]-N-(7-chlo…

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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)	4.75	9.98	-9.75	1	5	0	51	388.895	6	↓ MOL2 SDF SMILES Flexibase

14246332

Analogs

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Popular Name: N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ureido-benzamide N-(7-chloro-3,4-dihydro-2H-1,5-b…

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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)	2.32	3.15	-21.3	4	7	0	103	361.785	3	↓ MOL2 SDF SMILES Flexibase

67032090

Analogs

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Popular Name: N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-5-nitro-benzamide N-(7-chloro-3,4-dihydro-2H-1,5-b…

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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)	3.55	8.45	-10.01	1	7	0	93	362.769	3	↓ MOL2 SDF SMILES Flexibase

69809730

Analogs

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Popular Name: N2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N1,N1-dimethyl-phthalamide N2-(3,4-dihydro-2H-1,5-benzodiox…

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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)	1.53	7.67	-19.8	1	6	0	68	340.379	3	↓ MOL2 SDF SMILES Flexibase

42048815

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Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-isopropylsulfanyl-benzamide N-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	3.73	8.83	-11.48	1	4	0	48	343.448	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38187
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 = 38187 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38187&filter.purchasability=annotated

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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', {
        "ring.id": "38187"        

    });
</script>

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