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)	3.17	4.96	-12.27	3	4	0	68	256.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.19	-22.12	4	4	1	69	257.342	2	↓ MOL2 SDF SMILES Flexibase

52813787

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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)	3.21	4.25	-12.01	3	5	0	77	286.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	4.45	-22.95	4	5	1	78	287.368	3	↓ MOL2 SDF SMILES Flexibase

37066204

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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)	4.08	7.5	-10.9	1	6	0	87	306.734	3	↓ MOL2 SDF SMILES Flexibase

37077845

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37077935
37077936
37077937
37077939
37077760

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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	4.86	-11.3	3	5	0	77	300.387	5	↓ MOL2 SDF SMILES Flexibase

37077846

Analogs

37077938
37077939
37077759
37077763

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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)	3.72	5.29	-10.31	3	5	0	77	300.387	4	↓ MOL2 SDF SMILES Flexibase

37077847

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37077937
37077938
37077939
37077764

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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)	3.36	4.26	-11.31	3	5	0	77	286.36	4	↓ MOL2 SDF SMILES Flexibase

37077848

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37077940

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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)	2.98	3.3	-11.13	3	5	0	77	272.333	3	↓ MOL2 SDF SMILES Flexibase

37077869

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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	2.59	-11.22	3	6	0	86	302.359	4	↓ MOL2 SDF SMILES Flexibase

54701168

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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)	2.31	4.45	-11.18	3	4	0	68	260.297	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	4.65	-23.25	4	4	1	69	261.305	2	↓ MOL2 SDF SMILES Flexibase

58558624

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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)	3.72	9.8	-13.12	0	6	0	77	300.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	10.37	-28.68	1	6	1	78	301.351	4	↓ MOL2 SDF SMILES Flexibase

61439704

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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)	3.15	7.73	-53.25	1	5	-1	82	284.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	7.94	-47.68	2	5	0	83	285.328	3	↓ MOL2 SDF SMILES Flexibase

61439708

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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)	3.75	8.18	-48.05	1	5	-1	82	318.765	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.39	-43	2	5	0	83	319.773	3	↓ MOL2 SDF SMILES Flexibase

61439711

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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)	4.23	8.11	-64.27	1	5	-1	82	318.765	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	8.31	-42.91	2	5	0	83	319.773	3	↓ MOL2 SDF SMILES Flexibase

61439715

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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)	4.45	8.16	-45.62	1	5	-1	82	318.765	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	8.36	-43.05	2	5	0	83	319.773	3	↓ MOL2 SDF SMILES Flexibase

61439741

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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)	4.05	8.24	-44.11	1	5	-1	82	363.216	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	8.44	-33.73	2	5	0	83	364.224	3	↓ MOL2 SDF SMILES Flexibase

61439746

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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)	2.91	5.34	-11.66	3	5	0	91	281.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	5.54	-26.24	4	5	1	93	282.352	2	↓ MOL2 SDF SMILES Flexibase

61439758

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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)	3.22	5.06	-11.63	3	4	0	68	256.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	5.26	-21.79	4	4	1	69	257.342	2	↓ MOL2 SDF SMILES Flexibase

61439794

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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)	3.78	4.93	-11.08	3	5	0	77	300.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	5.18	-22.86	4	5	1	78	301.395	4	↓ MOL2 SDF SMILES Flexibase

61439799

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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)	3.40	3.97	-10.94	3	5	0	77	286.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	4.22	-23.03	4	5	1	78	287.368	3	↓ MOL2 SDF SMILES Flexibase

61439822

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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)	3.60	5.63	-12.02	3	4	0	68	270.361	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	5.83	-21.53	4	4	1	69	271.369	2	↓ MOL2 SDF SMILES Flexibase

61439845

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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)	3.96	5.73	-10.38	3	4	0	68	335.23	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	5.92	-23.36	4	4	1	69	336.238	2	↓ MOL2 SDF SMILES Flexibase

61439860

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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)	1.97	1.86	-16.89	5	6	0	111	299.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	2.05	-24.62	6	6	1	112	300.367	3	↓ MOL2 SDF SMILES Flexibase

61440199

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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)	3.28	7.57	-10.55	1	4	0	65	266.329	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	7.77	-29.02	2	4	1	67	267.337	2	↓ MOL2 SDF SMILES Flexibase

61440210

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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)	3.33	8.07	-11.43	1	4	0	65	280.356	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.26	-26	2	4	1	67	281.364	2	↓ MOL2 SDF SMILES Flexibase

61440279

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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)	1.84	4.28	-14.53	4	6	0	100	299.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.48	-24.72	5	6	1	101	300.367	3	↓ MOL2 SDF SMILES Flexibase

61440282

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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)	1.89	4.03	-11.75	4	6	0	100	299.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	4.24	-28.61	5	6	1	101	300.367	3	↓ MOL2 SDF SMILES Flexibase

61440316

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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)	1.91	4.67	-40.98	5	5	1	93	284.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	4.85	-78.66	6	5	2	94	285.376	3	↓ MOL2 SDF SMILES Flexibase

61440319

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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)	1.96	5.03	-40.92	5	5	1	93	284.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	5.24	-76.74	6	5	2	94	285.376	3	↓ MOL2 SDF SMILES Flexibase

61440321

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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)	1.91	5.07	-43.93	5	5	1	93	284.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	5.26	-77.22	6	5	2	94	285.376	3	↓ MOL2 SDF SMILES Flexibase

61440338

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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)	1.96	5.26	-40.92	5	5	1	93	298.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	5.43	-78.26	6	5	2	94	299.403	3	↓ MOL2 SDF SMILES Flexibase

61440427

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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)	4.50	8.16	-10.64	1	6	0	87	320.761	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	8.36	-24.86	2	6	1	89	321.769	3	↓ MOL2 SDF SMILES Flexibase

61440445

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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)	4.08	7.14	-14.01	1	3	0	42	259.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	7.33	-23.85	2	3	1	43	260.317	2	↓ MOL2 SDF SMILES Flexibase

61440473

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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)	2.71	5.21	-57.41	4	4	1	69	271.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	4.82	-10.53	3	4	0	68	270.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	5.41	-86	5	4	2	70	272.377	3	↓ MOL2 SDF SMILES Flexibase

61440475

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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)	2.76	5.19	-54.02	4	4	1	69	271.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.79	-11.33	3	4	0	68	270.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.39	-85.35	5	4	2	70	272.377	3	↓ MOL2 SDF SMILES Flexibase

61440478

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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)	2.71	5.14	-54.1	4	4	1	69	271.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	4.75	-11.02	3	4	0	68	270.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	5.34	-90.21	5	4	2	70	272.377	3	↓ MOL2 SDF SMILES Flexibase

61440498

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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)	3.52	6.21	-53.96	4	4	1	69	299.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	5.81	-10.93	3	4	0	68	298.415	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	6.4	-89.59	5	4	2	70	300.431	3	↓ MOL2 SDF SMILES Flexibase

61440499

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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)	2.76	5.73	-54.06	4	4	1	69	285.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	5.3	-11.77	3	4	0	68	284.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.92	-90.36	5	4	2	70	286.404	3	↓ MOL2 SDF SMILES Flexibase

61440660

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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)	4.55	7.79	-9.53	1	3	0	42	320.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	7.98	-23.6	2	3	1	43	321.223	2	↓ MOL2 SDF SMILES Flexibase

61440661

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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)	4.44	8.36	-8.11	1	6	0	87	365.212	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	8.55	-26.41	2	6	1	89	366.22	3	↓ MOL2 SDF SMILES Flexibase

61440663

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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)	4.33	7.75	-9.91	1	3	0	42	320.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	7.94	-22.64	2	3	1	43	321.223	2	↓ MOL2 SDF SMILES Flexibase

61441489

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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)	3.15	8.23	-50.2	1	5	-1	82	298.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.42	-36.87	2	5	0	83	299.355	3	↓ MOL2 SDF SMILES Flexibase

14224160

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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)	3.70	7.88	-12.01	1	6	0	87	286.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	8.08	-30.6	2	6	1	89	287.324	3	↓ MOL2 SDF SMILES Flexibase

14224167

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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	8.6	-11.06	1	4	0	65	294.383	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	8.79	-25.49	2	4	1	67	295.391	2	↓ MOL2 SDF SMILES Flexibase

14224326

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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)	3.33	7.84	-11.83	1	4	0	65	266.329	2	↓ MOL2 SDF SMILES Flexibase

69466474

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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)	4.70	7.22	-11.47	1	4	0	51	350.241	4	↓ MOL2 SDF SMILES Flexibase

69466478

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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)	4.30	7.01	-12.14	1	3	0	42	306.188	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	7.23	-23.82	2	3	1	43	307.196	2	↓ MOL2 SDF SMILES Flexibase

69466484

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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)	4.33	6.3	-11.75	1	4	0	51	336.214	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	6.5	-24.29	2	4	1	52	337.222	3	↓ MOL2 SDF SMILES Flexibase

69466511

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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)	4.72	7.68	-11.88	1	3	0	42	320.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	7.87	-23.1	2	3	1	43	321.223	2	↓ MOL2 SDF SMILES Flexibase

42140070

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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)	1.55	1.19	-17.1	5	6	0	111	285.332	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23085
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 = 23085 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23085&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": "23085"        

    });
</script>

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