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ZINC Item

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62952616

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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)	3.34	9.68	-133.04	4	2	2	32	288.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	10.01	-33.7	3	2	1	30	287.471	5	↓ MOL2 SDF SMILES Flexibase

62952617

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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)	3.34	10.13	-130.79	4	2	2	32	288.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.95	-33.85	3	2	1	30	287.471	5	↓ MOL2 SDF SMILES Flexibase

62957216

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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)	2.29	9.58	-40.91	3	2	1	30	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.92	-130.97	4	2	2	32	308.897	4	↓ MOL2 SDF SMILES Flexibase

62957217

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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)	2.29	9.62	-37.24	3	2	1	30	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.92	-130.4	4	2	2	32	308.897	4	↓ MOL2 SDF SMILES Flexibase

62957219

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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)	2.24	9.5	-36.7	3	2	1	30	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.82	-121.95	4	2	2	32	308.897	4	↓ MOL2 SDF SMILES Flexibase

62957220

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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)	2.24	9.53	-32.92	3	2	1	30	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.81	-121.13	4	2	2	32	308.897	4	↓ MOL2 SDF SMILES Flexibase

62957221

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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)	1.75	9.13	-41.02	3	2	1	30	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	9.47	-128.67	4	2	2	32	292.442	4	↓ MOL2 SDF SMILES Flexibase

62957222

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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)	1.75	9.16	-37.2	3	2	1	30	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	9.47	-128.17	4	2	2	32	292.442	4	↓ MOL2 SDF SMILES Flexibase

62957223

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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)	1.73	9.13	-37.16	3	2	1	30	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	9.46	-123.16	4	2	2	32	292.442	4	↓ MOL2 SDF SMILES Flexibase

62957224

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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)	1.73	9.19	-33.32	3	2	1	30	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	9.48	-122.36	4	2	2	32	292.442	4	↓ MOL2 SDF SMILES Flexibase

62957225

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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)	1.78	9.13	-42.03	3	2	1	30	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	9.47	-132.26	4	2	2	32	292.442	4	↓ MOL2 SDF SMILES Flexibase

62957226

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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)	1.78	9.16	-38.42	3	2	1	30	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	9.47	-131.63	4	2	2	32	292.442	4	↓ MOL2 SDF SMILES Flexibase

62957227

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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)	2.37	9.56	-36.67	3	2	1	30	352.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	9.89	-121.65	4	2	2	32	353.348	4	↓ MOL2 SDF SMILES Flexibase

62957228

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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)	2.37	9.6	-32.9	3	2	1	30	352.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	9.88	-120.8	4	2	2	32	353.348	4	↓ MOL2 SDF SMILES Flexibase

62957229

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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)	2.27	9.61	-36.37	3	2	1	30	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	9.91	-127.27	4	2	2	32	308.897	4	↓ MOL2 SDF SMILES Flexibase

62957230

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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)	2.27	9.57	-39.92	3	2	1	30	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	9.91	-126.86	4	2	2	32	308.897	4	↓ MOL2 SDF SMILES Flexibase

62957236

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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)	2.01	9.58	-35.76	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	9.88	-125.95	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957237

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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)	2.01	9.59	-39.32	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	9.91	-125.42	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957262

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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	10	-38.28	2	2	1	16	287.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	11.12	-117.33	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

62957263

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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	9.99	-34.7	2	2	1	16	287.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	11.12	-117.67	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

62957264

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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	9.06	-38.22	3	2	1	30	273.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	9.4	-123.93	4	2	2	32	274.452	4	↓ MOL2 SDF SMILES Flexibase

62957265

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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	9.1	-34.42	3	2	1	30	273.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	9.4	-123.35	4	2	2	32	274.452	4	↓ MOL2 SDF SMILES Flexibase

62957292

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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)	2.42	9.68	-40.99	3	2	1	30	352.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	10.03	-131.37	4	2	2	32	353.348	4	↓ MOL2 SDF SMILES Flexibase

62957293

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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)	2.42	9.72	-37.31	3	2	1	30	352.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	10.03	-130.75	4	2	2	32	353.348	4	↓ MOL2 SDF SMILES Flexibase

62957294

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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)	2.40	9.71	-36.36	3	2	1	30	352.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	10.02	-127.28	4	2	2	32	353.348	4	↓ MOL2 SDF SMILES Flexibase

62957295

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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)	2.40	9.67	-39.89	3	2	1	30	352.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	10.02	-126.88	4	2	2	32	353.348	4	↓ MOL2 SDF SMILES Flexibase

62957296

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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)	2.06	9.77	-34.49	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	10.08	-124.1	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957297

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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)	2.06	9.73	-38.09	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	10.08	-123.52	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957298

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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	9.64	-33.97	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	9.89	-124.48	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957299

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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	9.62	-33.95	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	9.9	-121.63	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957300

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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	9.59	-37.76	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	9.94	-121.25	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957301

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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	9.57	-37.74	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	9.88	-124.1	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase

62957458

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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)	3.71	9.43	-38.73	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957459

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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)	3.71	9.5	-38.48	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957476

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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)	3.31	8.91	-37.75	2	2	1	25	274.428	4	↓ MOL2 SDF SMILES Flexibase

62957477

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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)	3.31	8.94	-37.6	2	2	1	25	274.428	4	↓ MOL2 SDF SMILES Flexibase

62957484

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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)	4.12	9.54	-40.71	2	2	1	25	353.324	4	↓ MOL2 SDF SMILES Flexibase

62957485

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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)	4.12	9.56	-40.57	2	2	1	25	353.324	4	↓ MOL2 SDF SMILES Flexibase

62957486

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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)	4.10	9.53	-39.38	2	2	1	25	353.324	4	↓ MOL2 SDF SMILES Flexibase

62957487

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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)	4.10	9.55	-39.38	2	2	1	25	353.324	4	↓ MOL2 SDF SMILES Flexibase

62957488

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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	9.59	-37.76	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957489

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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	9.61	-37.58	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957490

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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)	3.79	9.48	-37	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957491

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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)	3.79	9.61	-36.74	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957492

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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)	3.79	9.58	-36.81	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957493

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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)	3.79	9.44	-37.09	2	2	1	25	288.455	4	↓ MOL2 SDF SMILES Flexibase

62957494

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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)	3.99	9.43	-40.7	2	2	1	25	308.873	4	↓ MOL2 SDF SMILES Flexibase

62957495

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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)	3.99	9.46	-40.56	2	2	1	25	308.873	4	↓ MOL2 SDF SMILES Flexibase

62957496

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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)	3.94	9.38	-36.27	2	2	1	25	308.873	4	↓ MOL2 SDF SMILES Flexibase

62957497

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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)	3.94	9.39	-36.16	2	2	1	25	308.873	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 317639
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 = 317639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=317639&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": "317639"        

    });
</script>

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