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ZINC Item

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9422182

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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)	-0.84	0.33	-13.18	4	7	0	114	298.302	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.78	-1.35	-42.15	5	7	1	119	299.31	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.84	-4.85	-46.61	5	7	1	115	299.31	5	↓ MOL2 SDF SMILES Flexibase

62037998

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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)	0.78	3.65	-7.89	3	4	0	68	241.294	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	4.09	-36.51	4	4	1	69	242.302	3	↓ MOL2 SDF SMILES Flexibase

62037999

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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)	1.16	4.61	-8.27	2	4	0	54	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	5.05	-36.86	3	4	1	55	256.329	4	↓ MOL2 SDF SMILES Flexibase

11535860

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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)	1.67	5.61	-8.87	1	3	0	42	226.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	5.89	-40.22	2	3	1	43	227.287	3	↓ MOL2 SDF SMILES Flexibase

11818018

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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)	2.12	-1.39	-41.03	2	5	1	56	300.382	5	↓ MOL2 SDF SMILES Flexibase

20005727

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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)	0.79	1.92	-15.63	2	4	0	62	228.251	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	2.71	-53.77	1	4	-1	65	227.243	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	2.36	-50.17	3	4	1	63	229.259	3	↓ MOL2 SDF SMILES Flexibase

20005882

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32204537
36770801

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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)	1.13	3.12	-9.88	3	4	0	68	241.294	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	3.56	-43.89	4	4	1	69	242.302	3	↓ MOL2 SDF SMILES Flexibase

53445947

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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)	0.95	2.35	-17.64	2	6	0	80	317.32	5	↓ MOL2 SDF SMILES Flexibase

53465486

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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	3.76	-19.16	2	6	0	80	385.317	7	↓ MOL2 SDF SMILES Flexibase

53468041

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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	4.02	-15.67	3	8	0	123	330.344	6	↓ MOL2 SDF SMILES Flexibase

53506939

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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)	3.06	5.43	-14.8	1	6	0	70	384.354	10	↓ MOL2 SDF SMILES Flexibase

53506941

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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	4.21	-14.39	1	6	0	70	384.354	10	↓ MOL2 SDF SMILES Flexibase

53506966

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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)	1.93	3.7	-17.43	2	6	0	80	385.317	7	↓ MOL2 SDF SMILES Flexibase

53506980

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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)	1.93	3.73	-17.27	2	6	0	80	385.317	7	↓ MOL2 SDF SMILES Flexibase

20898634

Analogs

4369332
4369563
4420254

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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)	0.40	0.83	-24.93	4	6	0	97	270.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.27	-57.99	5	6	1	98	271.3	4	↓ MOL2 SDF SMILES Flexibase

12404266

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	2.73	-0.35	-11.85	1	4	0	51	270.332	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.4	-42.9	2	4	1	52	271.34	6	↓ MOL2 SDF SMILES Flexibase

12404350

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37845938

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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)	2.48	-1.57	-9.8	1	3	0	42	305.175	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.3	-43.62	2	3	1	43	306.183	3	↓ MOL2 SDF SMILES Flexibase

12404356

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12404459
12404319

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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)	1.24	-1.69	-11.84	1	5	0	60	286.331	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	4.64	-45.1	2	5	1	62	287.339	7	↓ MOL2 SDF SMILES Flexibase

12404361

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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)	3.51	-1.11	-9.9	1	4	0	51	349.228	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	8.01	-40.59	2	4	1	52	350.236	6	↓ MOL2 SDF SMILES Flexibase

12404374

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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)	2.36	-1.86	-11	1	4	0	51	368.174	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.56	-45.52	2	4	1	52	369.182	4	↓ MOL2 SDF SMILES Flexibase

12404413

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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)	2.75	-1.64	-9.64	1	3	0	42	352.175	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.75	-43.42	2	3	1	43	353.183	3	↓ MOL2 SDF SMILES Flexibase

12404457

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12404458

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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)	2.59	-0.64	-9	1	4	0	51	284.359	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.78	-41.29	2	4	1	52	285.367	6	↓ MOL2 SDF SMILES Flexibase

12404458

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12404457

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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)	2.59	-0.64	-9.01	1	4	0	51	284.359	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.78	-41.34	2	4	1	52	285.367	6	↓ MOL2 SDF SMILES Flexibase

12404459

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12404319
12404356

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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)	1.62	-1.71	-11.74	1	5	0	60	300.358	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	5.6	-45.04	2	5	1	62	301.366	8	↓ MOL2 SDF SMILES Flexibase

12404460

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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)	2.97	-1.71	-10.76	1	4	0	51	349.228	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.82	-45.66	2	4	1	52	350.236	6	↓ MOL2 SDF SMILES Flexibase

12536752

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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)	1.83	5.55	-10.58	1	3	0	42	244.269	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	5.83	-44.79	2	3	1	43	245.277	3	↓ MOL2 SDF SMILES Flexibase

12538180

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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)	2.09	6.07	-8.27	1	3	0	42	240.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	6.35	-40.12	2	3	1	43	241.314	3	↓ MOL2 SDF SMILES Flexibase

12538238

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12538240

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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)	2.68	7.02	-7.84	1	3	0	42	254.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.31	-41.39	2	3	1	43	255.341	3	↓ MOL2 SDF SMILES Flexibase

12538240

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12538238

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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)	2.68	7.02	-7.81	1	3	0	42	254.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.3	-41.38	2	3	1	43	255.341	3	↓ MOL2 SDF SMILES Flexibase

12538393

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12538394

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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)	2.48	6.17	-10.14	1	3	0	42	260.724	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.46	-44.73	2	3	1	43	261.732	3	↓ MOL2 SDF SMILES Flexibase

12538394

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12538393

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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)	2.48	6.18	-10.18	1	3	0	42	260.724	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.46	-44.72	2	3	1	43	261.732	3	↓ MOL2 SDF SMILES Flexibase

12538870

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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	7.23	-8.86	0	3	0	33	240.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	7.51	-38.48	1	3	1	34	241.314	3	↓ MOL2 SDF SMILES Flexibase

12538872

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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	7.8	-11.62	0	3	0	33	254.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	8.08	-33.57	1	3	1	34	255.341	3	↓ MOL2 SDF SMILES Flexibase

12539608

Analogs

21788863
31561622

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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)	1.98	5.63	-15.1	1	4	0	53	256.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	5.91	-36.98	2	4	1	55	257.313	3	↓ MOL2 SDF SMILES Flexibase

53661922

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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)	0.25	3.65	-50.92	4	4	1	70	256.329	5	↓ MOL2 SDF SMILES Flexibase

53662075

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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)	0.81	4.47	-50.48	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	4.96	-89.63	5	4	2	71	271.364	5	↓ MOL2 SDF SMILES Flexibase

53662078

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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)	0.81	4.47	-50.45	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	4.96	-90.17	5	4	2	71	271.364	5	↓ MOL2 SDF SMILES Flexibase

53662157

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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)	0.03	5.39	-51.91	3	4	1	61	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.03	5.84	-86.24	4	4	2	62	271.364	5	↓ MOL2 SDF SMILES Flexibase

54414696

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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)	1.22	4.44	-10.56	3	7	0	114	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	4.93	-46.26	4	7	1	115	287.299	4	↓ MOL2 SDF SMILES Flexibase

54414697

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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)	1.22	4.44	-10.57	3	7	0	114	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	4.93	-46.31	4	7	1	115	287.299	4	↓ MOL2 SDF SMILES Flexibase

54414810

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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)	0.44	5.33	-14.07	2	7	0	105	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	5.78	-40.12	3	7	1	106	287.299	4	↓ MOL2 SDF SMILES Flexibase

54415487

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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)	0.42	3.33	-11.31	4	8	0	126	287.279	5	↓ MOL2 SDF SMILES Flexibase

54416122

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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)	1.34	5.58	-13.61	1	6	0	88	275.239	4	↓ MOL2 SDF SMILES Flexibase

54416205

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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)	1.90	6.4	-13.29	1	6	0	88	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.88	-51.84	2	6	1	89	290.274	4	↓ MOL2 SDF SMILES Flexibase

54416206

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.4	-13.37	1	6	0	88	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.88	-51.84	2	6	1	89	290.274	4	↓ MOL2 SDF SMILES Flexibase

54416243

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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)	1.12	7.32	-17.52	0	6	0	79	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	7.77	-43.61	1	6	1	80	290.274	4	↓ MOL2 SDF SMILES Flexibase

13281831

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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)	3.09	6.9	-9.62	1	5	0	60	328.412	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	7.18	-41.26	2	5	1	62	329.42	9	↓ MOL2 SDF SMILES Flexibase

54728695

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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)	2.60	2.53	-11.02	2	5	0	71	272.304	4	↓ MOL2 SDF SMILES Flexibase

54728763

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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)	2.21	1.16	-12.14	2	6	0	81	288.303	5	↓ MOL2 SDF SMILES Flexibase

54728813

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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)	2.08	1.02	-11.42	2	5	0	71	292.722	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	1.8	-41.71	1	5	-1	74	291.714	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5488
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 = 5488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5488&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": "5488"        

    });
</script>

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