ZINC 12

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)	2.78	8.26	-48.72	2	5	1	75	292.746	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.13	-7.39	1	5	0	71	291.738	5	↓ MOL2 SDF SMILES Flexibase

35368190

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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)	2.78	8.27	-49.09	2	5	1	75	292.746	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.14	-8.21	1	5	0	71	291.738	5	↓ MOL2 SDF SMILES Flexibase

35368206

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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)	2.22	7.65	-52.61	2	5	1	75	278.719	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.29	-8	1	5	0	71	277.711	5	↓ MOL2 SDF SMILES Flexibase

35368218

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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)	2.62	6.13	-55.65	2	6	1	85	308.745	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	4.77	-8.78	1	6	0	80	307.737	6	↓ MOL2 SDF SMILES Flexibase

35625256

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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	9.36	-41.72	2	2	1	29	310.248	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.47	-4.33	1	2	0	25	309.24	5	↓ MOL2 SDF SMILES Flexibase

35625258

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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	9.32	-39.95	2	2	1	29	310.248	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.85	-3.56	1	2	0	25	309.24	5	↓ MOL2 SDF SMILES Flexibase

35625260

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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	9.24	-40.11	2	2	1	29	310.248	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.6	-3.2	1	2	0	25	309.24	5	↓ MOL2 SDF SMILES Flexibase

35625261

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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	9.37	-41.48	2	2	1	29	310.248	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.8	-3.64	1	2	0	25	309.24	5	↓ MOL2 SDF SMILES Flexibase

35625314

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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)	3.10	8.65	-44.61	2	2	1	29	296.221	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.93	-4	1	2	0	25	295.213	5	↓ MOL2 SDF SMILES Flexibase

35625316

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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)	3.10	8.71	-44.06	2	2	1	29	296.221	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.7	-4.62	1	2	0	25	295.213	5	↓ MOL2 SDF SMILES Flexibase

35625368

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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)	3.50	7.13	-47.46	2	3	1	39	326.247	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.41	-4.82	1	3	0	34	325.239	6	↓ MOL2 SDF SMILES Flexibase

35625370

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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)	3.50	7.19	-46.94	2	3	1	39	326.247	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.17	-5.26	1	3	0	34	325.239	6	↓ MOL2 SDF SMILES Flexibase

35628819

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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)	3.14	5.59	-41.95	3	3	1	50	257.357	4	↓ MOL2 SDF SMILES Flexibase

35628820

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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)	3.14	5.66	-41.18	3	3	1	50	257.357	4	↓ MOL2 SDF SMILES Flexibase

35628821

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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)	3.14	5.65	-40.16	3	3	1	50	257.357	4	↓ MOL2 SDF SMILES Flexibase

35628822

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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)	3.14	5.6	-41.38	3	3	1	50	257.357	4	↓ MOL2 SDF SMILES Flexibase

35628867

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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)	2.58	5.04	-43.89	3	3	1	50	243.33	4	↓ MOL2 SDF SMILES Flexibase

35628868

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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)	2.58	5.06	-44.96	3	3	1	50	243.33	4	↓ MOL2 SDF SMILES Flexibase

35628917

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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)	2.98	3.52	-46.64	3	4	1	59	273.356	5	↓ MOL2 SDF SMILES Flexibase

35628918

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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)	2.98	3.54	-47.86	3	4	1	59	273.356	5	↓ MOL2 SDF SMILES Flexibase

20121935

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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)	3.46	8.34	-44.83	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.42	-5.16	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20121936

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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)	3.46	8.42	-45.63	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.32	-4.71	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20121937

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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)	3.46	8.42	-45.58	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.31	-4.74	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20121938

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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)	3.46	8.33	-44.85	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.16	-3.93	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20122815

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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)	1.86	6.42	-51.24	2	4	1	48	273.356	6	↓ MOL2 SDF SMILES Flexibase

20122816

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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)	1.86	6.41	-51.29	2	4	1	48	273.356	6	↓ MOL2 SDF SMILES Flexibase

20124040

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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)	3.41	8.25	-39.28	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.49	-4.41	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124041

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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)	3.41	8.34	-41.13	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.37	-4.2	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124042

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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)	3.41	8.37	-40.99	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.28	-4.49	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124043

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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)	3.41	8.3	-42.62	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.12	-4.62	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124230

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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)	3.43	8.33	-45.88	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.15	-4.43	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124231

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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)	3.43	8.41	-43.35	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.32	-5.28	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124232

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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)	3.43	8.42	-43.32	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.29	-5.08	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20124233

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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)	3.43	8.32	-45.86	2	2	1	29	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.38	-6.36	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

20126060

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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)	4.06	8.79	-47.13	2	2	1	29	296.221	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.61	-4.79	1	2	0	25	295.213	4	↓ MOL2 SDF SMILES Flexibase

20126061

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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)	4.06	8.87	-47.98	2	2	1	29	296.221	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.79	-6.03	1	2	0	25	295.213	4	↓ MOL2 SDF SMILES Flexibase

20126062

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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)	4.06	8.86	-49.22	2	2	1	29	296.221	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.76	-5.29	1	2	0	25	295.213	4	↓ MOL2 SDF SMILES Flexibase

20126063

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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)	4.06	8.8	-47.34	2	2	1	29	296.221	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.87	-6.58	1	2	0	25	295.213	4	↓ MOL2 SDF SMILES Flexibase

20126180

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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)	3.18	8.33	-42.06	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase

20126181

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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)	3.18	8.43	-41.52	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase

20126182

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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)	3.18	8.46	-41.48	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase

20126183

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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)	3.18	8.29	-40.27	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase

20127423

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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)	3.04	8.49	-42.87	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase

20127424

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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)	3.04	8.49	-43.15	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase

20127425

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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	9.52	-43.56	2	2	1	29	269.412	5	↓ MOL2 SDF SMILES Flexibase

20127426

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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	9.52	-43.51	2	2	1	29	269.412	5	↓ MOL2 SDF SMILES Flexibase

20127429

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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)	3.12	7.83	-43.51	2	2	1	29	310.19	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.59	-5.79	1	2	0	25	309.182	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15607
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 = 15607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15607&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": "15607"        

    });
</script>

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