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ZINC Item

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53559553

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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)	2.35	3.81	-63.95	2	4	1	60	304.819	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.66	-12.78	1	4	0	55	303.811	5	↓ MOL2 SDF SMILES Flexibase

53559556

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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)	2.35	3.83	-64.23	2	4	1	60	304.819	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.69	-13.28	1	4	0	55	303.811	5	↓ MOL2 SDF SMILES Flexibase

53560264

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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)	3.19	4.47	-58.17	2	4	1	60	359.682	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	3.29	-11.35	1	4	0	55	358.674	5	↓ MOL2 SDF SMILES Flexibase

53560268

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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)	3.19	4.48	-58.54	2	4	1	60	359.682	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	3.33	-11.84	1	4	0	55	358.674	5	↓ MOL2 SDF SMILES Flexibase

53562319

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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)	2.19	3.72	-66.4	2	4	1	60	324.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	2.55	-13.46	1	4	0	55	323.336	6	↓ MOL2 SDF SMILES Flexibase

53562323

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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)	2.19	3.73	-66.61	2	4	1	60	324.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	2.59	-13.92	1	4	0	55	323.336	6	↓ MOL2 SDF SMILES Flexibase

53562704

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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)	2.17	4.75	-62.08	2	4	1	60	296.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.58	-13.15	1	4	0	55	295.404	6	↓ MOL2 SDF SMILES Flexibase

53562708

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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)	2.17	4.76	-62.27	2	4	1	60	296.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.62	-13.48	1	4	0	55	295.404	6	↓ MOL2 SDF SMILES Flexibase

53562930

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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)	0.92	2.54	-55.79	2	6	1	78	316.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	1.37	-15.71	1	6	0	74	315.391	7	↓ MOL2 SDF SMILES Flexibase

53562933

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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)	0.92	2.55	-56.17	2	6	1	78	316.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	1.41	-15.95	1	6	0	74	315.391	7	↓ MOL2 SDF SMILES Flexibase

53563241

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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)	2.15	3.81	-62.2	2	4	1	60	324.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	2.64	-14.87	1	4	0	55	323.336	6	↓ MOL2 SDF SMILES Flexibase

53563243

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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)	2.15	3.82	-62.64	2	4	1	60	324.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	2.68	-14.91	1	4	0	55	323.336	6	↓ MOL2 SDF SMILES Flexibase

53563565

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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)	1.55	2.85	-65.6	2	4	1	60	292.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	1.69	-14.67	1	4	0	55	291.319	5	↓ MOL2 SDF SMILES Flexibase

53563567

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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)	1.55	2.86	-65.98	2	4	1	60	292.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	1.72	-14.79	1	4	0	55	291.319	5	↓ MOL2 SDF SMILES Flexibase

53563914

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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	4.65	-64.56	2	4	1	60	318.846	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.49	-12.22	1	4	0	55	317.838	5	↓ MOL2 SDF SMILES Flexibase

53563915

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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	4.66	-64.89	2	4	1	60	318.846	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.52	-12.61	1	4	0	55	317.838	5	↓ MOL2 SDF SMILES Flexibase

53564105

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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)	2.20	3.45	-65.29	2	4	1	60	353.233	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	2.28	-13.89	1	4	0	55	352.225	5	↓ MOL2 SDF SMILES Flexibase

53564108

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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)	2.20	3.46	-65.63	2	4	1	60	353.233	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	2.32	-14.17	1	4	0	55	352.225	5	↓ MOL2 SDF SMILES Flexibase

53564320

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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)	2.96	5.42	-63.29	2	4	1	60	312.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.26	-12.09	1	4	0	55	311.447	6	↓ MOL2 SDF SMILES Flexibase

53564322

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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)	2.96	5.44	-63.54	2	4	1	60	312.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.3	-12.61	1	4	0	55	311.447	6	↓ MOL2 SDF SMILES Flexibase

53564636

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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	4.13	-61.34	2	4	1	60	284.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	2.97	-12.69	1	4	0	55	283.393	5	↓ MOL2 SDF SMILES Flexibase

53564639

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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	4.14	-61.58	2	4	1	60	284.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	3.01	-13.15	1	4	0	55	283.393	5	↓ MOL2 SDF SMILES Flexibase

53564770

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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)	2.81	4.65	-60.38	2	4	1	60	298.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	3.48	-12.33	1	4	0	55	297.42	6	↓ MOL2 SDF SMILES Flexibase

53564772

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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)	2.81	4.66	-60.65	2	4	1	60	298.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	3.52	-12.74	1	4	0	55	297.42	6	↓ MOL2 SDF SMILES Flexibase

53564897

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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)	2.79	4.62	-60.5	2	4	1	60	298.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	3.46	-12.55	1	4	0	55	297.42	6	↓ MOL2 SDF SMILES Flexibase

53564899

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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)	2.79	4.64	-60.78	2	4	1	60	298.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	3.5	-12.85	1	4	0	55	297.42	6	↓ MOL2 SDF SMILES Flexibase

53565085

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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)	1.29	3.52	-59.97	2	5	1	69	300.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	2.36	-14.65	1	5	0	65	299.392	7	↓ MOL2 SDF SMILES Flexibase

53565086

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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)	1.29	3.53	-60.23	2	5	1	69	300.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	2.39	-14.79	1	5	0	65	299.392	7	↓ MOL2 SDF SMILES Flexibase

53565393

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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)	2.10	4.02	-61.24	2	4	1	60	284.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	2.86	-12.84	1	4	0	55	283.393	5	↓ MOL2 SDF SMILES Flexibase

53565395

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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)	2.10	4.03	-61.5	2	4	1	60	284.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	2.9	-13.26	1	4	0	55	283.393	5	↓ MOL2 SDF SMILES Flexibase

53565584

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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)	1.33	2.01	-62.83	2	5	1	69	286.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	0.85	-14.69	1	5	0	65	285.365	6	↓ MOL2 SDF SMILES Flexibase

53565586

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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)	1.33	2.03	-63.1	2	5	1	69	286.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	0.88	-14.97	1	5	0	65	285.365	6	↓ MOL2 SDF SMILES Flexibase

53565749

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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	4.16	-60.53	2	4	1	60	284.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	2.99	-12.51	1	4	0	55	283.393	6	↓ MOL2 SDF SMILES Flexibase

53565750

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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	4.17	-60.82	2	4	1	60	284.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	3.03	-12.86	1	4	0	55	283.393	6	↓ MOL2 SDF SMILES Flexibase

53565878

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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)	2.71	5.4	-61.66	2	4	1	60	312.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	4.23	-12.45	1	4	0	55	311.447	6	↓ MOL2 SDF SMILES Flexibase

53565879

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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	5.41	-61.87	2	4	1	60	312.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	4.27	-12.84	1	4	0	55	311.447	6	↓ MOL2 SDF SMILES Flexibase

53567110

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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)	1.44	2.78	-63.03	2	4	1	60	274.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	1.62	-13.1	1	4	0	55	273.329	5	↓ MOL2 SDF SMILES Flexibase

53567111

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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)	1.44	2.8	-63.32	2	4	1	60	274.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	1.65	-13.7	1	4	0	55	273.329	5	↓ MOL2 SDF SMILES Flexibase

53567411

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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)	2.35	3.97	-64.78	2	4	1	60	304.819	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.81	-12.71	1	4	0	55	303.811	5	↓ MOL2 SDF SMILES Flexibase

53567412

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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)	2.35	3.98	-65.03	2	4	1	60	304.819	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.84	-13.25	1	4	0	55	303.811	5	↓ MOL2 SDF SMILES Flexibase

53567567

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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)	2.29	4.73	-61.56	2	4	1	60	298.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	3.57	-12.39	1	4	0	55	297.42	6	↓ MOL2 SDF SMILES Flexibase

53567568

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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)	2.29	4.75	-61.81	2	4	1	60	298.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	3.6	-12.78	1	4	0	55	297.42	6	↓ MOL2 SDF SMILES Flexibase

53567664

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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)	2.63	5.38	-61.71	2	4	1	60	312.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.22	-12.25	1	4	0	55	311.447	7	↓ MOL2 SDF SMILES Flexibase

53567665

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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)	2.63	5.38	-61.73	2	4	1	60	312.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.22	-12.25	1	4	0	55	311.447	7	↓ MOL2 SDF SMILES Flexibase

53567666

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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)	2.63	5.4	-61.97	2	4	1	60	312.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.25	-12.66	1	4	0	55	311.447	7	↓ MOL2 SDF SMILES Flexibase

53567667

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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)	2.63	5.4	-61.95	2	4	1	60	312.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.25	-12.71	1	4	0	55	311.447	7	↓ MOL2 SDF SMILES Flexibase

53567846

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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	3.27	-60.23	2	5	1	69	300.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	2.1	-14.84	1	5	0	65	299.392	6	↓ MOL2 SDF SMILES Flexibase

53567847

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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	3.28	-60.48	2	5	1	69	300.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	2.14	-15	1	5	0	65	299.392	6	↓ MOL2 SDF SMILES Flexibase

53567934

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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)	3.19	4.23	-65.01	2	4	1	60	359.682	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	3.07	-12.79	1	4	0	55	358.674	5	↓ MOL2 SDF SMILES Flexibase

53567935

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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)	3.19	4.25	-65.38	2	4	1	60	359.682	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	3.1	-13.2	1	4	0	55	358.674	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44105
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 = 44105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44105&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": "44105"        

    });
</script>

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