ZINC 12

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17992256

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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)	3.87	9.71	-13.49	1	6	0	72	361.43	4	↓ MOL2 SDF SMILES Flexibase

17994271

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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)	2.76	6.2	-17.58	3	8	0	104	383.433	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.76	5.89	-21.87	3	8	0	104	383.433	6	↓ MOL2 SDF SMILES Flexibase

12401152

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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)	5.55	12.29	-12.21	1	9	0	118	448.508	6	↓ MOL2 SDF SMILES Flexibase

12403877

Analogs

27497366
12275774

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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)	3.83	10.43	-16.04	1	9	0	118	406.427	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.83	10.37	-22.33	1	9	0	118	406.427	5	↓ MOL2 SDF SMILES Flexibase

12403878

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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)	4.91	10.04	-12.31	1	7	0	84	382.427	5	↓ MOL2 SDF SMILES Flexibase

12403879

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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	8.79	-8.8	1	5	0	59	404.211	3	↓ MOL2 SDF SMILES Flexibase

12403880

Analogs

4853002

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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)	3.86	10.69	-10.21	1	8	0	105	373.372	4	↓ MOL2 SDF SMILES Flexibase

12403884

Analogs

13399997
12275662

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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)	5.03	12.03	-15.11	1	6	0	72	411.49	4	↓ MOL2 SDF SMILES Flexibase

12403885

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12275645

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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)	4.63	10.37	-15.09	1	6	0	72	440.326	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.63	10.33	-14.7	1	6	0	72	440.326	4	↓ MOL2 SDF SMILES Flexibase

12403886

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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)	3.25	9.5	-14.42	1	11	0	151	402.754	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.25	9.44	-16.22	1	11	0	151	402.754	5	↓ MOL2 SDF SMILES Flexibase

12403887

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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)	2.66	6.18	-21.19	1	9	0	121	330.329	3	↓ MOL2 SDF SMILES Flexibase

12403888

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12275635

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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)	3.92	10.4	-65.49	1	8	-1	112	404.431	5	↓ MOL2 SDF SMILES Flexibase

12403889

Analogs

25782015
59708478

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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)	-0.29	3.77	-46.43	1	8	-1	116	357.371	4	↓ MOL2 SDF SMILES Flexibase

12403890

Analogs

27496938

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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)	3.76	10.27	-57.17	1	8	-1	112	404.431	5	↓ MOL2 SDF SMILES Flexibase

12403891

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12403904

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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)	3.89	9.65	-9.07	1	8	0	105	392.202	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.89	9.59	-12.64	1	8	0	105	392.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	9.56	-31.84	0	8	-1	107	391.194	4	↓ MOL2 SDF SMILES Flexibase

12403892

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	8.75	-9.74	1	5	0	59	347.205	3	↓ MOL2 SDF SMILES Flexibase

12403893

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	8.74	-10	1	5	0	59	347.205	3	↓ MOL2 SDF SMILES Flexibase

12403895

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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)	3.09	7.45	-23.45	3	8	0	115	418.482	5	↓ MOL2 SDF SMILES Flexibase

12403897

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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)	3.90	10.45	-22.39	1	9	0	118	424.417	5	↓ MOL2 SDF SMILES Flexibase

12403898

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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)	4.34	9.98	-16.77	1	9	0	121	406.427	4	↓ MOL2 SDF SMILES Flexibase

12403899

Analogs

12413016
13943258
27904038
4853002

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	9.12	-12.63	1	11	0	151	368.309	5	↓ MOL2 SDF SMILES Flexibase

12403900

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12403918

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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)	4.44	10.81	-17.66	1	9	0	118	440.872	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.44	10.75	-19.61	1	9	0	118	440.872	5	↓ MOL2 SDF SMILES Flexibase

12403901

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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)	3.82	9.83	-17.27	1	10	0	127	436.453	6	↓ MOL2 SDF SMILES Flexibase

12403902

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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	7.64	-55.04	2	10	-1	142	450.456	6	↓ MOL2 SDF SMILES Flexibase

12403903

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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)	3.76	9.51	-8.7	1	8	0	105	449.208	4	↓ MOL2 SDF SMILES Flexibase

12403904

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12403891

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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)	3.85	10.36	-9.58	1	11	0	151	437.199	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.85	10.31	-13.03	1	11	0	151	437.199	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	10.28	-25.76	0	11	-1	153	436.191	5	↓ MOL2 SDF SMILES Flexibase

12403905

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13576774

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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)	5.83	11.21	-12.35	1	6	0	72	464.765	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.83	11.16	-16.04	1	6	0	72	464.765	4	↓ MOL2 SDF SMILES Flexibase

12403906

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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)	5.42	11.24	-13.62	1	6	0	72	463.872	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.42	11.19	-16.28	1	6	0	72	463.872	5	↓ MOL2 SDF SMILES Flexibase

12403908

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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)	5.31	10.42	-11.35	1	9	0	118	455.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	10.34	-32.89	0	9	-1	120	454.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	10.26	-35.52	0	9	-1	120	454.319	5	↓ MOL2 SDF SMILES Flexibase

12403909

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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)	6.53	15	-13.89	1	9	0	118	510.579	6	↓ MOL2 SDF SMILES Flexibase

12403910

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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)	4.95	9.08	-11.38	1	6	0	72	420.336	4	↓ MOL2 SDF SMILES Flexibase

12403911

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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)	4.47	8.34	-15.55	2	7	0	92	445.426	5	↓ MOL2 SDF SMILES Flexibase

12403912

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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)	4.09	8.57	-15.98	1	10	0	127	416.463	6	↓ MOL2 SDF SMILES Flexibase

12403913

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13576780

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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)	6.05	11.77	-12.53	1	6	0	72	498.317	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.05	11.73	-15.23	1	6	0	72	498.317	5	↓ MOL2 SDF SMILES Flexibase

12403914

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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)	5.33	10.86	-12.57	1	6	0	72	474.771	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.33	10.8	-15.61	1	6	0	72	474.771	4	↓ MOL2 SDF SMILES Flexibase

12403915

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13576804

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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)	5.73	12.52	-13.23	1	6	0	72	445.935	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.73	12.47	-17.56	1	6	0	72	445.935	4	↓ MOL2 SDF SMILES Flexibase

12403916

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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)	4.42	10.63	-18.92	1	7	0	89	437.912	5	↓ MOL2 SDF SMILES Flexibase

12403917

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12275758

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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)	5.31	10.89	-14.03	1	6	0	72	474.771	4	↓ MOL2 SDF SMILES Flexibase

12403918

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12403900

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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)	5.11	11.33	-16.76	1	9	0	118	475.317	5	↓ MOL2 SDF SMILES Flexibase

12403919

Analogs

12413021
8984788

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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)	5.72	12.19	-11.94	1	9	0	118	509.762	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	12.12	-32.02	0	9	-1	120	508.754	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	12.04	-34.68	0	9	-1	120	508.754	5	↓ MOL2 SDF SMILES Flexibase

12403926

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13942172

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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)	6.00	13.48	-15.97	1	7	0	89	499.983	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.00	13.44	-23.23	1	7	0	89	499.983	6	↓ MOL2 SDF SMILES Flexibase

12404004

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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)	1.02	4.79	-18.99	3	7	0	109	286.32	3	↓ MOL2 SDF SMILES Flexibase

13404316

Analogs

12275797

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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)	4.13	11.52	-10.43	1	8	0	105	385.383	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.13	11.22	-12.85	1	8	0	105	385.383	5	↓ MOL2 SDF SMILES Flexibase

13408040

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	8.95	-7.31	2	7	88	398.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.95	-11.52	2	7	88	398.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.94	-8.9	2	7	88	398.348	5	↓ MOL2 SDF SMILES Flexibase

13408165

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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)	3.66	6.94	-8.03	1	6	0	63	368.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	9.19	-33.66	2	6	1	64	369.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.33	-32.43	2	6	1	64	369.276	4	↓ MOL2 SDF SMILES Flexibase

13408168

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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)	1.87	3.04	-9.68	2	7	0	83	315.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.36	-36.41	3	7	1	84	316.385	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.43	-33.33	3	7	1	84	316.385	4	↓ MOL2 SDF SMILES Flexibase

13408172

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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	3.97	-49.25	1	9	-1	112	344.351	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	6.36	-73.8	2	9	0	113	345.359	5	↓ MOL2 SDF SMILES Flexibase

13408175

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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)	3.20	4.92	-7.39	1	7	0	72	404.685	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	7.31	-36.82	2	7	1	73	405.693	4	↓ MOL2 SDF SMILES Flexibase

13408179

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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)	1.30	4.12	-8.9	1	7	0	75	300.366	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.45	-38.48	2	7	1	77	301.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	6.81	-77.67	3	7	2	78	302.382	4	↓ MOL2 SDF SMILES Flexibase

13427321

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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)	5.20	13.02	-18.8	1	7	0	89	465.538	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42332
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 = 42332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42332&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": "42332"        

    });
</script>

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