ZINC 12

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ZINC Item

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36128530

Analogs

42391768
42391771

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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)	0.72	5.1	-103.81	4	4	2	52	269.433	3	↓ MOL2 SDF SMILES Flexibase

36128531

Analogs

42391768
42391771

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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)	0.72	4.98	-112.1	4	4	2	52	269.433	3	↓ MOL2 SDF SMILES Flexibase

62964401

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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	4.32	-91.1	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	1.92	-42.67	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	6.12	-201.87	5	3	3	37	242.431	3	↓ MOL2 SDF SMILES Flexibase

62964402

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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	4.42	-88.58	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.02	-42.93	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	6.2	-198.22	5	3	3	37	242.431	3	↓ MOL2 SDF SMILES Flexibase

62964725

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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)	1.78	3.9	-104.34	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.52	-41.1	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase

62964726

Analogs

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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)	1.78	4.33	-97.75	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.93	-40.7	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase

62964878

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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)	1.26	3.78	-33.14	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	1.38	-38.91	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	3.78	-92.55	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

62964879

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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)	1.26	3.77	-33.56	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	1.45	-39.43	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	3.84	-90.25	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

62964926

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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)	2.54	5.18	-30.63	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.38	-31.38	2	3	1	23	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.78	-93.17	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase

62964927

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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)	2.54	5.91	-27.68	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.38	-31.56	2	3	1	23	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.78	-90.01	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase

62964928

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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)	2.54	5.17	-28.72	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.44	-31.8	2	3	1	23	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.83	-84.68	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase

62964929

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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)	2.54	5.57	-28.02	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.43	-32.09	2	3	1	23	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.83	-86.14	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase

62965269

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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)	2.17	5.94	-85.13	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.27	-30.33	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.55	-33.75	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase

62965270

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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)	2.17	6.06	-87.57	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	5.04	-27.12	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.67	-32.62	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase

62965271

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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)	2.17	6.03	-93.63	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.26	-28.98	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.63	-31.7	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase

62965272

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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)	2.17	5.89	-91.52	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.49	-33.61	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.74	-27.88	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase

62965323

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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)	3.05	5.95	-30.71	2	3	1	20	268.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.15	-33.01	2	3	1	23	268.469	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.54	-85.71	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase

62965324

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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)	3.05	6.67	-28.12	2	3	1	20	268.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.14	-32.09	2	3	1	23	268.469	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.54	-91.39	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase

62965325

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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)	3.05	5.94	-29.03	2	3	1	20	268.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.2	-32.39	2	3	1	23	268.469	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.59	-85.9	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase

62965326

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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)	3.05	6.33	-28.46	2	3	1	20	268.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.18	-32.66	2	3	1	23	268.469	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.59	-87.47	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase

62965595

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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)	2.55	6.23	-39.98	1	3	1	31	236.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.83	-7.75	0	3	0	30	235.375	2	↓ MOL2 SDF SMILES Flexibase

62965596

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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)	2.55	6.25	-41.3	1	3	1	31	236.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.86	-7.62	0	3	0	30	235.375	2	↓ MOL2 SDF SMILES Flexibase

62967560

Analogs

44683914
44683916
45655463
45655464

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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)	2.01	4.81	-30.79	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	2.78	-38.68	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.87	-94.11	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

62967561

Analogs

44683914
44683916
45655463
45655464

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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)	2.01	4.82	-30.79	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	2.85	-40.52	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.97	-91.65	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

62968165

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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)	1.75	3.1	-29.28	2	3	1	28	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.24	-32.63	2	3	1	28	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.52	-99.68	3	3	2	29	228.38	2	↓ MOL2 SDF SMILES Flexibase

62968166

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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)	1.75	3.04	-29.06	2	3	1	28	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.43	-99.72	3	3	2	29	228.38	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.24	-34.05	2	3	1	28	227.372	2	↓ MOL2 SDF SMILES Flexibase

62968277

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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)	2.50	4.24	-32.33	2	3	1	28	255.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.48	-100.13	3	3	2	29	256.434	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.44	-29.61	2	3	1	28	255.426	4	↓ MOL2 SDF SMILES Flexibase

62968278

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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)	2.50	4.25	-31.79	2	3	1	28	255.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.48	-99.99	3	3	2	29	256.434	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.33	-29.27	2	3	1	28	255.426	4	↓ MOL2 SDF SMILES Flexibase

62978021

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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	5.35	-90.26	4	3	2	35	269.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	3.24	-42.94	3	3	1	34	268.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.14	-204.14	5	3	3	37	270.485	5	↓ MOL2 SDF SMILES Flexibase

62978022

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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	5.07	-89.45	4	3	2	35	269.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	2.95	-43.95	3	3	1	34	268.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.13	-202.83	5	3	3	37	270.485	5	↓ MOL2 SDF SMILES Flexibase

62978343

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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)	2.53	5.47	-99.79	4	3	2	35	269.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.26	-40.25	3	3	1	34	268.469	5	↓ MOL2 SDF SMILES Flexibase

62978344

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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)	2.53	5.48	-97.16	4	3	2	35	269.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.25	-40.33	3	3	1	34	268.469	5	↓ MOL2 SDF SMILES Flexibase

62978914

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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)	3.30	7.84	-92.51	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.69	-31.25	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.47	-30.98	2	3	1	20	282.496	6	↓ MOL2 SDF SMILES Flexibase

62978915

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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)	3.30	7.83	-89.52	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.71	-31.6	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.25	-27.93	2	3	1	20	282.496	6	↓ MOL2 SDF SMILES Flexibase

62978916

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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)	3.30	7.9	-84.25	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.73	-31.56	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.52	-29.16	2	3	1	20	282.496	6	↓ MOL2 SDF SMILES Flexibase

62978917

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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)	3.30	7.89	-85.74	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.88	-28.41	2	3	1	20	282.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.74	-31.74	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase

62979040

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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)	2.92	7.02	-93.23	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	4.87	-33.41	2	3	1	23	268.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.57	-31.31	2	3	1	20	268.469	5	↓ MOL2 SDF SMILES Flexibase

62979041

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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)	2.92	6.97	-85.05	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	4.88	-33.69	2	3	1	23	268.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.45	-30.9	2	3	1	20	268.469	5	↓ MOL2 SDF SMILES Flexibase

62979060

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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)	3.80	7.61	-32.74	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.26	-31.21	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.5	-32.78	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase

62979061

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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)	3.80	7.58	-29.78	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.02	-28.31	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.47	-32.21	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase

62979062

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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)	3.80	7.57	-33.41	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.29	-29.5	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.49	-32.15	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase

62979063

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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)	3.80	7.27	-28.94	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.65	-28.81	2	3	1	20	296.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.52	-32.35	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase

62979888

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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)	3.30	7.28	-40.64	1	3	1	31	264.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.18	-6.96	0	3	0	30	263.429	4	↓ MOL2 SDF SMILES Flexibase

62979889

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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)	3.30	7.27	-39.41	1	3	1	31	264.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.23	-6.78	0	3	0	30	263.429	4	↓ MOL2 SDF SMILES Flexibase

69567772

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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)	2.29	4.37	-42.02	3	5	1	55	284.424	5	↓ MOL2 SDF SMILES Flexibase

69567775

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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)	2.29	4.38	-41.94	3	5	1	55	284.424	5	↓ MOL2 SDF SMILES Flexibase

37242432

Analogs

44683914
44683916
45650613
45650615

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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)	3.54	5.61	-36.63	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	4.4	-0.49	1	2	0	15	224.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.76	-32.15	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase

37242434

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44683914
44683916
45650613
45650615

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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)	3.54	5.58	-36.6	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	4.38	-0.43	1	2	0	15	224.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.84	-31.39	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase

37242436

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44683914
44683916
45650613
45650615

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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)	3.03	5.99	-32.04	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	3.64	-0.59	1	2	0	15	210.365	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.2	-107.59	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase

37242438

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44683914
44683916
45650613
45650615

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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)	3.03	6.08	-31.26	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	3.62	-0.54	1	2	0	15	210.365	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.27	-107.66	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62782
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 = 62782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62782&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": "62782"        

    });
</script>

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