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ZINC Item

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63000416

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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)	2.94	7.19	-37.37	3	2	1	37	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.2	-5.01	2	2	0	32	285.412	4	↓ MOL2 SDF SMILES Flexibase

63000417

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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)	2.94	6.98	-36.67	3	2	1	37	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.91	-4.37	2	2	0	32	285.412	4	↓ MOL2 SDF SMILES Flexibase

63000418

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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)	2.94	6.94	-36.66	3	2	1	37	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.46	-5.45	2	2	0	32	285.412	4	↓ MOL2 SDF SMILES Flexibase

63000419

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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)	2.94	7.19	-37.36	3	2	1	37	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.52	-4.32	2	2	0	32	285.412	4	↓ MOL2 SDF SMILES Flexibase

37185951

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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)	3.95	9.6	-39.44	2	1	1	17	270.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.14	-3.31	1	1	0	12	269.413	3	↓ MOL2 SDF SMILES Flexibase

37185952

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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)	3.95	10.27	-38.57	2	1	1	17	270.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.28	-3.62	1	1	0	12	269.413	3	↓ MOL2 SDF SMILES Flexibase

37185953

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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)	3.95	10.28	-38.58	2	1	1	17	270.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.69	-2.75	1	1	0	12	269.413	3	↓ MOL2 SDF SMILES Flexibase

37185954

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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)	3.95	9.62	-39.38	2	1	1	17	270.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.63	-3.6	1	1	0	12	269.413	3	↓ MOL2 SDF SMILES Flexibase

37187774

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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)	3.39	9.7	-41.76	2	1	1	17	256.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.47	-3.3	1	1	0	12	255.386	3	↓ MOL2 SDF SMILES Flexibase

37187775

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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)	3.39	9.7	-41.78	2	1	1	17	256.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.86	-3.26	1	1	0	12	255.386	3	↓ MOL2 SDF SMILES Flexibase

37195571

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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	9.05	-36.81	2	2	1	26	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.82	-4.03	1	2	0	21	285.412	4	↓ MOL2 SDF SMILES Flexibase

37195572

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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	9.05	-37.29	2	2	1	26	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.21	-4.01	1	2	0	21	285.412	4	↓ MOL2 SDF SMILES Flexibase

37199021

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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)	4.02	10.15	-37.82	2	1	1	17	290.839	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	8.72	-3.99	1	1	0	12	289.831	3	↓ MOL2 SDF SMILES Flexibase

37199022

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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)	4.02	10.15	-36.76	2	1	1	17	290.839	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	9.29	-4.01	1	1	0	12	289.831	3	↓ MOL2 SDF SMILES Flexibase

37199140

Analogs

42894745
42894747
42895676
42895679

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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)	3.44	9	-45.2	2	2	1	26	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.77	-4.8	1	2	0	21	285.412	4	↓ MOL2 SDF SMILES Flexibase

37199141

Analogs

42894745
42894747
42895676
42895679

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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)	3.44	9	-45.15	2	2	1	26	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.16	-4.94	1	2	0	21	285.412	4	↓ MOL2 SDF SMILES Flexibase

37201483

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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	10.59	-44.53	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.21	-3	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37201484

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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	11.26	-42.34	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.36	-3.53	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37201485

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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	11.25	-42.46	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.64	-2.96	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37201486

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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	10.63	-44.15	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.65	-3.55	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37211168

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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	9.77	-48.17	2	1	1	17	274.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.54	-4.2	1	1	0	12	273.376	3	↓ MOL2 SDF SMILES Flexibase

37211169

Analogs

53149006
53149008

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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	9.77	-48.16	2	1	1	17	274.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.94	-4.41	1	1	0	12	273.376	3	↓ MOL2 SDF SMILES Flexibase

37212047

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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)	3.50	9.72	-39.55	2	1	1	17	274.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.5	-4.91	1	1	0	12	273.376	3	↓ MOL2 SDF SMILES Flexibase

37212048

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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)	3.50	9.72	-38.66	2	1	1	17	274.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.89	-4.9	1	1	0	12	273.376	3	↓ MOL2 SDF SMILES Flexibase

37214627

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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)	3.84	10.37	-41.79	2	1	1	17	270.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.14	-3.33	1	1	0	12	269.413	3	↓ MOL2 SDF SMILES Flexibase

37214628

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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)	3.84	10.37	-41.78	2	1	1	17	270.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.54	-3.36	1	1	0	12	269.413	3	↓ MOL2 SDF SMILES Flexibase

37217439

Analogs

53149006
53149008

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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)	4.11	9.67	-44.96	2	1	1	17	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.2	-3.9	1	1	0	12	287.403	3	↓ MOL2 SDF SMILES Flexibase

37217440

Analogs

53149006
53149008

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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)	4.11	10.34	-44.38	2	1	1	17	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.35	-4.62	1	1	0	12	287.403	3	↓ MOL2 SDF SMILES Flexibase

37217441

Analogs

53149006
53149008

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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)	4.11	10.34	-44.39	2	1	1	17	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.75	-3.68	1	1	0	12	287.403	3	↓ MOL2 SDF SMILES Flexibase

37217442

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53149006
53149008

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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)	4.11	9.69	-44.88	2	1	1	17	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.7	-4.55	1	1	0	12	287.403	3	↓ MOL2 SDF SMILES Flexibase

37217631

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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)	3.96	9.07	-39.09	2	2	1	26	300.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.65	-4.6	1	2	0	21	299.439	4	↓ MOL2 SDF SMILES Flexibase

37217632

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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)	3.96	9.71	-36.91	2	2	1	26	300.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.8	-4.77	1	2	0	21	299.439	4	↓ MOL2 SDF SMILES Flexibase

37217633

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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)	3.96	9.73	-37.06	2	2	1	26	300.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.11	-4.13	1	2	0	21	299.439	4	↓ MOL2 SDF SMILES Flexibase

37217634

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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)	3.96	9.07	-38.74	2	2	1	26	300.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.08	-4.64	1	2	0	21	299.439	4	↓ MOL2 SDF SMILES Flexibase

37218113

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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)	4.62	10.12	-43.93	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	9.66	-3.31	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37218114

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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)	4.62	10.79	-43.29	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	9.8	-3.86	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37218115

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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)	4.62	10.8	-43.3	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.21	-3.09	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37218116

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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)	4.62	10.14	-43.83	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.15	-3.87	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219197

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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)	4.58	10.08	-40.73	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	9.68	-3.66	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219198

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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)	4.58	10.75	-38.34	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	9.85	-3.86	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219199

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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)	4.58	10.74	-38.48	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.12	-3.26	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219200

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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)	4.58	10.12	-40.39	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.14	-3.73	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219343

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53149006
53149008

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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)	4.60	10.11	-43.55	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	9.65	-3.49	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219344

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53149006
53149008

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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)	4.60	10.78	-42.55	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	9.79	-3.94	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219345

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53149006
53149008

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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)	4.60	10.79	-42.55	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	10.2	-3.04	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37219346

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53149006
53149008

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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)	4.60	10.13	-43.39	2	1	1	17	304.866	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	10.14	-3.89	1	1	0	12	303.858	3	↓ MOL2 SDF SMILES Flexibase

37220728

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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	10.57	-47.79	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.11	-3.83	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37220730

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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	11.24	-47.1	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.25	-4.55	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37220732

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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	11.24	-47.09	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.65	-3.68	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

37220734

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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	10.59	-47.71	2	1	1	17	339.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	10.6	-4.6	1	1	0	12	338.303	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 330768
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 = 330768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330768&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": "330768"        

    });
</script>

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