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ZINC Item

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62942255

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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)	6.09	14.89	-46.3	1	4	0	44	414.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	14.77	-9.47	0	4	0	43	413.517	7	↓ MOL2 SDF SMILES Flexibase

62942256

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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)	6.09	14.79	-45.07	1	4	0	44	414.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	14.67	-9.13	0	4	0	43	413.517	7	↓ MOL2 SDF SMILES Flexibase

62942257

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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)	5.72	14.15	-45.62	1	4	0	44	400.498	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.03	-9.55	0	4	0	43	399.49	7	↓ MOL2 SDF SMILES Flexibase

62942258

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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)	6.49	15.56	-46.36	1	4	0	44	428.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.49	15.45	-9.69	0	4	0	43	427.544	7	↓ MOL2 SDF SMILES Flexibase

62942259

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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)	6.49	15.46	-45.54	1	4	0	44	428.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.49	15.36	-9.3	0	4	0	43	427.544	7	↓ MOL2 SDF SMILES Flexibase

62942260

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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)	6.12	14.82	-47.95	1	4	0	44	414.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.12	14.72	-9.66	0	4	0	43	413.517	7	↓ MOL2 SDF SMILES Flexibase

62942261

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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)	6.54	15.55	-48.78	1	4	0	44	428.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.54	15.45	-9.58	0	4	0	43	427.544	7	↓ MOL2 SDF SMILES Flexibase

62942262

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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)	6.54	15.47	-45.1	1	4	0	44	428.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.54	15.35	-9.11	0	4	0	43	427.544	7	↓ MOL2 SDF SMILES Flexibase

62942263

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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)	6.17	14.82	-48.02	1	4	0	44	414.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.17	14.71	-9.59	0	4	0	43	413.517	7	↓ MOL2 SDF SMILES Flexibase

62942264

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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)	6.92	16.22	-48.91	1	4	0	44	442.579	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.92	16.12	-9.79	0	4	0	43	441.571	7	↓ MOL2 SDF SMILES Flexibase

62942265

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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)	6.92	16.12	-48.11	1	4	0	44	442.579	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.92	16.02	-9.35	0	4	0	43	441.571	7	↓ MOL2 SDF SMILES Flexibase

62942266

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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)	6.54	15.48	-48.11	1	4	0	44	428.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.54	15.38	-9.83	0	4	0	43	427.544	7	↓ MOL2 SDF SMILES Flexibase

62942267

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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)	6.72	15.46	-46.76	1	4	0	44	448.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.72	15.35	-8.94	0	4	0	43	447.962	7	↓ MOL2 SDF SMILES Flexibase

62942268

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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)	6.72	15.36	-44.03	1	4	0	44	448.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.72	15.26	-8.77	0	4	0	43	447.962	7	↓ MOL2 SDF SMILES Flexibase

62942269

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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)	6.35	14.72	-45.66	1	4	0	44	434.943	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.35	14.62	-8.81	0	4	0	43	433.935	7	↓ MOL2 SDF SMILES Flexibase

62942270

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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)	6.75	15.39	-48.54	1	4	0	44	448.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.75	15.28	-10.02	0	4	0	43	447.962	7	↓ MOL2 SDF SMILES Flexibase

62942271

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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)	6.75	15.3	-45.01	1	4	0	44	448.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.75	15.19	-9.59	0	4	0	43	447.962	7	↓ MOL2 SDF SMILES Flexibase

62942272

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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)	6.37	14.64	-47.86	1	4	0	44	434.943	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.37	14.54	-10.1	0	4	0	43	433.935	7	↓ MOL2 SDF SMILES Flexibase

62942273

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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)	6.77	15.4	-47.95	1	4	0	44	448.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.77	15.29	-9.91	0	4	0	43	447.962	7	↓ MOL2 SDF SMILES Flexibase

62942274

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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)	6.77	15.31	-44.58	1	4	0	44	448.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.77	15.19	-9.39	0	4	0	43	447.962	7	↓ MOL2 SDF SMILES Flexibase

62942275

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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)	6.39	14.66	-47.29	1	4	0	44	434.943	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.39	14.55	-9.99	0	4	0	43	433.935	7	↓ MOL2 SDF SMILES Flexibase

62942276

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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)	7.35	15.75	-47.59	1	4	0	44	483.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.35	15.63	-9.78	0	4	0	43	482.407	7	↓ MOL2 SDF SMILES Flexibase

62942277

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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)	7.35	15.65	-45.94	1	4	0	44	483.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.35	15.53	-9.63	0	4	0	43	482.407	7	↓ MOL2 SDF SMILES Flexibase

62942278

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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)	6.98	15	-49.15	1	4	0	44	469.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.98	14.89	-9.74	0	4	0	43	468.38	7	↓ MOL2 SDF SMILES Flexibase

62942279

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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)	7.38	15.96	-47.67	1	4	0	44	483.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.38	15.86	-8.61	0	4	0	43	482.407	7	↓ MOL2 SDF SMILES Flexibase

62942280

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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)	7.38	15.87	-42.8	1	4	0	44	483.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.38	15.76	-8.29	0	4	0	43	482.407	7	↓ MOL2 SDF SMILES Flexibase

62942281

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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)	7.00	15.22	-46.53	1	4	0	44	469.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.00	15.13	-8.46	0	4	0	43	468.38	7	↓ MOL2 SDF SMILES Flexibase

62942282

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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)	7.38	15.84	-48.37	1	4	0	44	483.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.38	15.74	-10.79	0	4	0	43	482.407	7	↓ MOL2 SDF SMILES Flexibase

62942283

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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)	7.38	15.76	-45.08	1	4	0	44	483.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.38	15.64	-10.28	0	4	0	43	482.407	7	↓ MOL2 SDF SMILES Flexibase

62942284

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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)	7.00	15.11	-47.7	1	4	0	44	469.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.00	15	-10.9	0	4	0	43	468.38	7	↓ MOL2 SDF SMILES Flexibase

62942285

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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)	6.21	15.03	-49.81	1	4	0	44	432.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.21	14.93	-9.42	0	4	0	43	431.507	7	↓ MOL2 SDF SMILES Flexibase

62942286

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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)	6.21	14.93	-47	1	4	0	44	432.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.21	14.83	-9.26	0	4	0	43	431.507	7	↓ MOL2 SDF SMILES Flexibase

62942287

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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)	5.83	14.29	-48.69	1	4	0	44	418.488	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.83	14.19	-9.23	0	4	0	43	417.48	7	↓ MOL2 SDF SMILES Flexibase

62942288

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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)	6.26	14.95	-48.44	1	4	0	44	432.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.26	14.84	-10.54	0	4	0	43	431.507	7	↓ MOL2 SDF SMILES Flexibase

62942289

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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)	6.26	14.86	-45.12	1	4	0	44	432.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.26	14.74	-9.96	0	4	0	43	431.507	7	↓ MOL2 SDF SMILES Flexibase

62942290

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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)	5.88	14.21	-47.78	1	4	0	44	418.488	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	14.1	-10.6	0	4	0	43	417.48	7	↓ MOL2 SDF SMILES Flexibase

62942291

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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)	6.84	15.34	-48.41	1	4	0	44	466.96	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.84	15.22	-10.35	0	4	0	43	465.952	7	↓ MOL2 SDF SMILES Flexibase

62942292

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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)	6.84	15.24	-49.21	1	4	0	44	466.96	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.84	15.12	-10.17	0	4	0	43	465.952	7	↓ MOL2 SDF SMILES Flexibase

62942293

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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)	6.46	14.6	-47.6	1	4	0	44	452.933	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.46	14.49	-10.36	0	4	0	43	451.925	7	↓ MOL2 SDF SMILES Flexibase

62942294

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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)	6.62	15.12	-73.7	1	4	0	44	504.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.62	15.02	-9.71	0	4	0	43	503.467	7	↓ MOL2 SDF SMILES Flexibase

62942295

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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)	6.62	15.04	-43.86	1	4	0	44	504.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.62	14.92	-9.06	0	4	0	43	503.467	7	↓ MOL2 SDF SMILES Flexibase

62942296

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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)	6.25	14.4	-71.8	1	4	0	44	490.448	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.25	14.29	-9.68	0	4	0	43	489.44	7	↓ MOL2 SDF SMILES Flexibase

62957584

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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)	6.90	15.51	-47.88	1	4	0	44	493.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.90	15.4	-9.91	0	4	0	43	492.413	7	↓ MOL2 SDF SMILES Flexibase

62957585

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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)	6.90	15.42	-44.61	1	4	0	44	493.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.90	15.29	-9.34	0	4	0	43	492.413	7	↓ MOL2 SDF SMILES Flexibase

62957586

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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)	6.53	14.77	-47.21	1	4	0	44	479.394	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.53	14.66	-9.96	0	4	0	43	478.386	7	↓ MOL2 SDF SMILES Flexibase

62957587

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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)	6.05	15.6	-92.61	1	7	0	90	459.522	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.05	15.49	-14.6	0	7	0	89	458.514	8	↓ MOL2 SDF SMILES Flexibase

62957588

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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)	6.05	15.5	-50.37	1	7	0	90	459.522	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.05	15.38	-13.83	0	7	0	89	458.514	8	↓ MOL2 SDF SMILES Flexibase

62957589

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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)	5.67	14.87	-91.18	1	7	0	90	445.495	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.67	14.75	-14.62	0	7	0	89	444.487	8	↓ MOL2 SDF SMILES Flexibase

62957590

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Popular Name: methyl methyl

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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)	6.26	15.52	-51.07	1	6	0	70	472.561	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.26	15.42	-13.63	0	6	0	69	471.553	9	↓ MOL2 SDF SMILES Flexibase

62957591

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Popular Name: methyl methyl

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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)	6.26	15.44	-47.9	1	6	0	70	472.561	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.26	15.32	-13.02	0	6	0	69	471.553	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 313635
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 = 313635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=313635&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": "313635"        

    });
</script>

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