ZINC 12

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40232186

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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)	5.34	12.41	-10.47	0	4	0	36	358.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.34	13.07	-30.23	1	4	1	38	359.449	7	↓ MOL2 SDF SMILES Flexibase

40232188

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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)	5.74	12.96	-10.5	0	4	0	36	372.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.74	13.62	-30.27	1	4	1	38	373.476	7	↓ MOL2 SDF SMILES Flexibase

40232190

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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)	5.76	13.07	-10.42	0	4	0	36	372.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.76	13.74	-30.17	1	4	1	38	373.476	7	↓ MOL2 SDF SMILES Flexibase

40232193

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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)	5.76	13.07	-10.44	0	4	0	36	372.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.76	13.73	-30.23	1	4	1	38	373.476	7	↓ MOL2 SDF SMILES Flexibase

40232195

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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)	5.74	13.11	-10.81	0	4	0	36	372.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.74	13.76	-30.36	1	4	1	38	373.476	7	↓ MOL2 SDF SMILES Flexibase

40232197

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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)	6.35	14.34	-10.19	0	4	0	36	400.522	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.35	15.01	-30.05	1	4	1	38	401.53	8	↓ MOL2 SDF SMILES Flexibase

40232199

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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)	5.93	13.69	-10.22	0	4	0	36	386.495	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	14.34	-30.01	1	4	1	38	387.503	8	↓ MOL2 SDF SMILES Flexibase

40232201

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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)	5.71	13.71	-10.27	0	4	0	36	384.479	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	14.37	-30.45	1	4	1	38	385.487	9	↓ MOL2 SDF SMILES Flexibase

40232203

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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)	4.93	12.47	-12.35	0	5	0	46	388.467	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.93	13.14	-30.74	1	5	1	47	389.475	9	↓ MOL2 SDF SMILES Flexibase

40232205

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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)	4.55	11.55	-12.53	0	5	0	46	374.44	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	12.22	-31.02	1	5	1	47	375.448	8	↓ MOL2 SDF SMILES Flexibase

40232207

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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)	5.35	13.55	-12.24	0	5	0	46	414.505	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	14.21	-30.77	1	5	1	47	415.513	10	↓ MOL2 SDF SMILES Flexibase

40232209

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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)	5.36	12.33	-10.41	0	4	0	36	358.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.36	12.99	-30.16	1	4	1	38	359.449	7	↓ MOL2 SDF SMILES Flexibase

40232211

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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)	5.76	12.98	-10.45	0	4	0	36	372.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.76	13.65	-30.13	1	4	1	38	373.476	7	↓ MOL2 SDF SMILES Flexibase

40232213

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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)	6.37	13.33	-10.31	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.37	13.99	-32.16	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232215

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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)	5.99	12.76	-10.27	0	4	0	36	392.886	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.99	13.42	-32.18	1	4	1	38	393.894	7	↓ MOL2 SDF SMILES Flexibase

40232216

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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)	5.61	12.17	-10.26	0	4	0	36	378.859	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.61	12.84	-32.21	1	4	1	38	379.867	7	↓ MOL2 SDF SMILES Flexibase

40232218

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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)	5.38	12.33	-10.38	0	4	0	36	358.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.38	12.99	-30.04	1	4	1	38	359.449	7	↓ MOL2 SDF SMILES Flexibase

40232220

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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)	5.85	13.09	-10.15	0	4	0	36	372.468	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.85	13.76	-29.89	1	4	1	38	373.476	8	↓ MOL2 SDF SMILES Flexibase

40232222

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13030783
13030799

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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)	6.45	13.59	-9.98	0	4	0	36	386.495	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.45	14.24	-29.75	1	4	1	38	387.503	8	↓ MOL2 SDF SMILES Flexibase

40232224

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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)	6.79	14.23	-9.92	0	4	0	36	400.522	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.79	14.9	-29.68	1	4	1	38	401.53	9	↓ MOL2 SDF SMILES Flexibase

40232226

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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)	6.79	14.23	-9.91	0	4	0	36	400.522	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.79	14.9	-29.72	1	4	1	38	401.53	9	↓ MOL2 SDF SMILES Flexibase

40232228

Analogs

13030783
13030799

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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)	6.64	13.97	-9.96	0	4	0	36	400.522	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.64	14.64	-29.76	1	4	1	38	401.53	8	↓ MOL2 SDF SMILES Flexibase

40232230

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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)	4.99	10.94	-11.61	0	5	0	46	374.44	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.99	11.6	-32.02	1	5	1	47	375.448	8	↓ MOL2 SDF SMILES Flexibase

40232232

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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)	4.97	10.95	-12.04	0	5	0	46	374.44	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.97	11.61	-32.19	1	5	1	47	375.448	8	↓ MOL2 SDF SMILES Flexibase

40232280

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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)	5.76	12.88	-10.47	0	4	0	36	372.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.76	13.55	-30	1	4	1	38	373.476	7	↓ MOL2 SDF SMILES Flexibase

40232383

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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)	6.01	12.93	-9.84	0	4	0	36	392.886	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.01	13.58	-33.37	1	4	1	38	393.894	7	↓ MOL2 SDF SMILES Flexibase

40232384

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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)	6.41	13.48	-10.02	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.41	14.14	-33.33	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232386

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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)	6.44	13.59	-9.81	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.44	14.25	-33.29	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232388

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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)	6.44	13.59	-9.84	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.44	14.26	-33.36	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232390

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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)	6.41	13.62	-10.26	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.41	14.27	-33.52	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232392

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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)	7.03	14.87	-9.63	0	4	0	36	434.967	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.03	15.53	-33.22	1	4	1	38	435.975	8	↓ MOL2 SDF SMILES Flexibase

40232394

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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)	6.60	14.2	-9.6	0	4	0	36	420.94	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.60	14.86	-33.16	1	4	1	38	421.948	8	↓ MOL2 SDF SMILES Flexibase

40232396

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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)	6.39	14.23	-9.73	0	4	0	36	418.924	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.39	14.88	-33.68	1	4	1	38	419.932	9	↓ MOL2 SDF SMILES Flexibase

40232398

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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)	5.60	13	-11.71	0	5	0	46	422.912	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.60	13.65	-33.8	1	5	1	47	423.92	9	↓ MOL2 SDF SMILES Flexibase

40232400

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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)	5.23	12.07	-11.89	0	5	0	46	408.885	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.23	12.74	-34.08	1	5	1	47	409.893	8	↓ MOL2 SDF SMILES Flexibase

40232402

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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)	6.03	14.07	-11.6	0	5	0	46	448.95	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.03	14.72	-33.89	1	5	1	47	449.958	10	↓ MOL2 SDF SMILES Flexibase

40232404

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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)	6.24	12.73	-10.66	0	4	0	36	413.304	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.24	13.39	-34.35	1	4	1	38	414.312	7	↓ MOL2 SDF SMILES Flexibase

40232406

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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)	6.04	12.85	-9.89	0	4	0	36	392.886	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.04	13.5	-33.2	1	4	1	38	393.894	7	↓ MOL2 SDF SMILES Flexibase

40232408

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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)	6.44	13.51	-9.94	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.44	14.16	-33.26	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232410

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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)	7.04	13.85	-9.9	0	4	0	36	441.358	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	14.5	-35.47	1	4	1	38	442.366	7	↓ MOL2 SDF SMILES Flexibase

40232412

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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)	6.67	13.28	-9.84	0	4	0	36	427.331	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.67	13.93	-35.38	1	4	1	38	428.339	7	↓ MOL2 SDF SMILES Flexibase

40232414

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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)	6.53	13.62	-9.59	0	4	0	36	406.913	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.53	14.28	-33.01	1	4	1	38	407.921	8	↓ MOL2 SDF SMILES Flexibase

40232416

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8779010

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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)	7.13	14.1	-9.47	0	4	0	36	420.94	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.13	14.76	-32.88	1	4	1	38	421.948	8	↓ MOL2 SDF SMILES Flexibase

40232418

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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)	7.47	14.75	-9.37	0	4	0	36	434.967	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.47	15.41	-32.83	1	4	1	38	435.975	9	↓ MOL2 SDF SMILES Flexibase

40232420

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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)	7.47	14.75	-9.36	0	4	0	36	434.967	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.47	15.41	-32.84	1	4	1	38	435.975	9	↓ MOL2 SDF SMILES Flexibase

40232422

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8779010

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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)	7.32	14.5	-9.38	0	4	0	36	434.967	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.32	15.15	-32.75	1	4	1	38	435.975	8	↓ MOL2 SDF SMILES Flexibase

40232425

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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)	5.67	11.46	-11.04	0	5	0	46	408.885	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	12.11	-35.12	1	5	1	47	409.893	8	↓ MOL2 SDF SMILES Flexibase

40232427

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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	11.47	-11.49	0	5	0	46	408.885	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.65	12.13	-35.38	1	5	1	47	409.893	8	↓ MOL2 SDF SMILES Flexibase

40232478

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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)	6.44	13.4	-10.02	0	4	0	36	406.913	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.44	14.06	-33.13	1	4	1	38	407.921	7	↓ MOL2 SDF SMILES Flexibase

40232605

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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)	7.02	14.03	-10.93	0	4	0	36	441.358	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.02	14.69	-34.38	1	4	1	38	442.366	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7401
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 = 7401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7401&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": "7401"        

    });
</script>

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