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ZINC Item

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50445527

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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)	1.56	5.96	-10.4	2	3	0	48	214.268	3	↓ MOL2 SDF SMILES Flexibase

52918757

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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)	1.56	5.98	-10.9	2	3	0	48	214.268	3	↓ MOL2 SDF SMILES Flexibase

52918801

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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)	2.65	6.58	-7.58	2	3	0	48	293.164	3	↓ MOL2 SDF SMILES Flexibase

52918845

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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)	1.72	6.41	-13.36	2	3	0	48	228.295	3	↓ MOL2 SDF SMILES Flexibase

11990486

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5724692

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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	1.34	-24	1	6	0	78	331.368	6	↓ MOL2 SDF SMILES Flexibase

2087653

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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)	2.00	-1.44	-13.88	2	6	0	88	368.183	5	↓ MOL2 SDF SMILES Flexibase

62985712

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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)	1.61	6.58	-13.14	2	3	0	48	228.295	3	↓ MOL2 SDF SMILES Flexibase

62985741

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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)	1.97	6.66	-13.42	2	3	0	48	228.295	3	↓ MOL2 SDF SMILES Flexibase

62985804

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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)	2.52	8.19	-50.74	2	4	1	48	287.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.94	-12.32	1	4	0	43	286.375	6	↓ MOL2 SDF SMILES Flexibase

62985805

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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)	2.52	7.83	-46.53	2	4	1	48	287.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	7.13	-12.19	1	4	0	43	286.375	6	↓ MOL2 SDF SMILES Flexibase

62985806

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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)	2.49	8.36	-48	2	3	1	39	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	7.43	-10.48	1	3	0	34	256.349	4	↓ MOL2 SDF SMILES Flexibase

62985807

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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)	2.49	8.16	-53.26	2	3	1	39	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	7.45	-11.27	1	3	0	34	256.349	4	↓ MOL2 SDF SMILES Flexibase

62985808

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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)	2.92	9.03	-48.09	2	3	1	39	271.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.1	-10.5	1	3	0	34	270.376	4	↓ MOL2 SDF SMILES Flexibase

62985809

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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)	2.92	8.82	-53.14	2	3	1	39	271.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.12	-11.31	1	3	0	34	270.376	4	↓ MOL2 SDF SMILES Flexibase

62985810

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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)	3.29	9.79	-44.15	2	3	1	39	285.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	9.41	-10.29	1	3	0	34	284.403	4	↓ MOL2 SDF SMILES Flexibase

62985811

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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)	3.29	9.85	-32.67	2	3	1	39	285.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	9.53	-9.99	1	3	0	34	284.403	4	↓ MOL2 SDF SMILES Flexibase

62985812

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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)	2.92	9.09	-47.82	2	3	1	39	271.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.19	-10.41	1	3	0	34	270.376	4	↓ MOL2 SDF SMILES Flexibase

62985813

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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)	2.92	8.78	-53.29	2	3	1	39	271.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.06	-11.21	1	3	0	34	270.376	4	↓ MOL2 SDF SMILES Flexibase

62985814

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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	8.19	-49.22	2	4	1	48	287.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.32	-13.81	1	4	0	43	286.375	6	↓ MOL2 SDF SMILES Flexibase

62985815

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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	7.98	-50.46	2	4	1	48	287.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.23	-10.05	1	4	0	43	286.375	6	↓ MOL2 SDF SMILES Flexibase

62985816

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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	10.18	-48.92	2	3	1	39	285.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	8.94	-11.46	1	3	0	34	284.403	6	↓ MOL2 SDF SMILES Flexibase

62985817

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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	9.83	-44.97	2	3	1	39	285.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	9.14	-10.32	1	3	0	34	284.403	6	↓ MOL2 SDF SMILES Flexibase

62985818

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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)	2.53	7.94	-49.16	2	4	1	48	287.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.06	-13.75	1	4	0	43	286.375	5	↓ MOL2 SDF SMILES Flexibase

62985819

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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)	2.53	7.72	-50.83	2	4	1	48	287.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.96	-10.39	1	4	0	43	286.375	5	↓ MOL2 SDF SMILES Flexibase

62985820

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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)	2.92	8.81	-52.15	2	3	1	39	271.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.96	-12.17	1	3	0	34	270.376	4	↓ MOL2 SDF SMILES Flexibase

62985821

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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)	2.92	9.44	-35.51	2	3	1	39	271.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.02	-11.03	1	3	0	34	270.376	4	↓ MOL2 SDF SMILES Flexibase

62985822

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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)	3.01	9.4	-48.92	2	3	1	39	271.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.17	-11.54	1	3	0	34	270.376	5	↓ MOL2 SDF SMILES Flexibase

62985823

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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)	3.01	9.05	-44.85	2	3	1	39	271.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.36	-10.45	1	3	0	34	270.376	5	↓ MOL2 SDF SMILES Flexibase

62985824

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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)	3.60	9.53	-52.16	2	3	1	39	285.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.68	-11.72	1	3	0	34	284.403	5	↓ MOL2 SDF SMILES Flexibase

62985825

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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)	3.60	10.17	-35.78	2	3	1	39	285.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.74	-10.68	1	3	0	34	284.403	5	↓ MOL2 SDF SMILES Flexibase

62985835

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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)	2.47	8.44	-42.52	2	3	1	39	257.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.76	-10.8	1	3	0	34	256.349	5	↓ MOL2 SDF SMILES Flexibase

62985836

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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)	2.47	8.8	-46.22	2	3	1	39	257.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.7	-11.9	1	3	0	34	256.349	5	↓ MOL2 SDF SMILES Flexibase

62985837

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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)	2.92	9.11	-42.58	2	3	1	39	271.384	5	↓ MOL2 SDF SMILES Flexibase

62985838

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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)	2.92	9.47	-46.36	2	3	1	39	271.384	5	↓ MOL2 SDF SMILES Flexibase

62985841

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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	7.87	-47.61	2	4	1	48	287.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.37	-10.22	1	4	0	43	286.375	6	↓ MOL2 SDF SMILES Flexibase

62985842

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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	8.1	-46.69	2	4	1	48	287.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.11	-14.47	1	4	0	43	286.375	6	↓ MOL2 SDF SMILES Flexibase

62985890

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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	7.6	-52.61	2	3	1	39	243.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	6.75	-12.01	1	3	0	34	242.322	4	↓ MOL2 SDF SMILES Flexibase

62985891

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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)	2.09	8.24	-35.61	2	3	1	39	243.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	6.81	-10.88	1	3	0	34	242.322	4	↓ MOL2 SDF SMILES Flexibase

62985895

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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)	2.54	8.64	-48.79	2	3	1	39	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	7.4	-11.74	1	3	0	34	256.349	4	↓ MOL2 SDF SMILES Flexibase

62985896

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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)	2.54	8.28	-44.71	2	3	1	39	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	7.59	-10.61	1	3	0	34	256.349	4	↓ MOL2 SDF SMILES Flexibase

62985899

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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)	2.10	7.45	-51.58	2	4	1	48	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.25	-14.39	1	4	0	43	272.348	5	↓ MOL2 SDF SMILES Flexibase

62985900

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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)	2.10	7.54	-32.02	2	4	1	48	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.47	-10.37	1	4	0	43	272.348	5	↓ MOL2 SDF SMILES Flexibase

62985901

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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)	2.15	6.9	-55.69	2	4	1	48	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.04	-12.87	1	4	0	43	272.348	5	↓ MOL2 SDF SMILES Flexibase

62985902

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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)	2.15	7.54	-38.68	2	4	1	48	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.11	-12.6	1	4	0	43	272.348	5	↓ MOL2 SDF SMILES Flexibase

62985903

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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)	2.12	6.9	-54.67	2	4	1	48	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	6.04	-15.06	1	4	0	43	272.348	5	↓ MOL2 SDF SMILES Flexibase

62985904

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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)	2.12	7.53	-36.2	2	4	1	48	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	6.11	-11.01	1	4	0	43	272.348	5	↓ MOL2 SDF SMILES Flexibase

62985905

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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)	1.04	8.06	-50.92	3	3	1	50	271.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	7.71	-12.36	2	3	0	48	270.376	3	↓ MOL2 SDF SMILES Flexibase

62985906

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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)	1.04	8.07	-40.44	3	3	1	50	271.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	7.81	-11.74	2	3	0	48	270.376	3	↓ MOL2 SDF SMILES Flexibase

62985907

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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)	0.75	7.62	-55.07	3	3	1	50	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	7.31	-12.57	2	3	0	48	256.349	4	↓ MOL2 SDF SMILES Flexibase

62985908

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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)	0.75	7.83	-40.07	3	3	1	50	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	7.48	-10.24	2	3	0	48	256.349	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7442
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 = 7442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7442&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": "7442"        

    });
</script>

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