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)	3.68	10.76	-46.84	1	3	1	22	300.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.31	-9.86	0	3	0	21	299.805	4	↓ MOL2 SDF SMILES Flexibase

52841958

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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)	3.79	8.38	-8.93	2	3	0	44	306.196	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.87	-33.42	3	3	1	45	307.204	2	↓ MOL2 SDF SMILES Flexibase

52841960

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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)	3.79	8.39	-8.9	2	3	0	44	306.196	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.88	-33.39	3	3	1	45	307.204	2	↓ MOL2 SDF SMILES Flexibase

52841961

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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)	3.88	8.44	-8.04	2	3	0	44	320.223	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.88	-25.1	3	3	1	45	321.231	2	↓ MOL2 SDF SMILES Flexibase

52841962

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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)	3.88	8.36	-8.02	2	3	0	44	320.223	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.8	-25.21	3	3	1	45	321.231	2	↓ MOL2 SDF SMILES Flexibase

52841964

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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)	2.60	7.48	-10.24	2	3	0	44	251.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.92	-25.61	3	3	1	45	252.341	2	↓ MOL2 SDF SMILES Flexibase

52841965

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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)	2.60	7.45	-10.1	2	3	0	44	251.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.89	-25.25	3	3	1	45	252.341	2	↓ MOL2 SDF SMILES Flexibase

52841967

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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)	3.17	7.95	-9.88	2	3	0	44	265.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.45	-23.7	3	3	1	45	266.368	3	↓ MOL2 SDF SMILES Flexibase

52841969

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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)	3.17	8.03	-9.84	2	3	0	44	265.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.96	-25.41	3	3	1	45	266.368	3	↓ MOL2 SDF SMILES Flexibase

52841970

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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)	3.67	8.65	-9.86	2	3	0	44	279.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.23	-23.61	3	3	1	45	280.395	4	↓ MOL2 SDF SMILES Flexibase

52841973

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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)	3.67	9.35	-9.26	2	3	0	44	279.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.69	-25.44	3	3	1	45	280.395	4	↓ MOL2 SDF SMILES Flexibase

52841975

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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)	3.65	8.44	-9.58	2	3	0	44	279.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.05	-23.77	3	3	1	45	280.395	3	↓ MOL2 SDF SMILES Flexibase

52841977

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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)	3.65	8.47	-9.51	2	3	0	44	279.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.98	-22.78	3	3	1	45	280.395	3	↓ MOL2 SDF SMILES Flexibase

52842029

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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)	2.26	7.61	-10.57	2	3	0	44	241.269	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.09	-28.87	3	3	1	45	242.277	2	↓ MOL2 SDF SMILES Flexibase

52842031

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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	7.1	-11.92	2	3	0	44	255.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.54	-29.36	3	3	1	45	256.304	2	↓ MOL2 SDF SMILES Flexibase

52842032

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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)	2.92	7.7	-11.42	2	3	0	44	269.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.02	-27.52	3	3	1	45	270.331	3	↓ MOL2 SDF SMILES Flexibase

52842034

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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)	3.42	8.49	-11.11	2	3	0	44	283.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	8.79	-27.15	3	3	1	45	284.358	4	↓ MOL2 SDF SMILES Flexibase

52842036

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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	8.22	-11.21	2	3	0	44	283.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.61	-25.65	3	3	1	45	284.358	3	↓ MOL2 SDF SMILES Flexibase

52842040

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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)	2.59	8.23	-10.33	2	3	0	44	237.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.71	-33.22	3	3	1	45	238.314	2	↓ MOL2 SDF SMILES Flexibase

52842042

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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)	2.68	8.03	-10.9	2	3	0	44	251.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.47	-28.46	3	3	1	45	252.341	2	↓ MOL2 SDF SMILES Flexibase

52842044

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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)	3.25	8.5	-10.39	2	3	0	44	265.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.78	-26.83	3	3	1	45	266.368	3	↓ MOL2 SDF SMILES Flexibase

52842046

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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	9.28	-10.09	2	3	0	44	279.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	9.54	-26.58	3	3	1	45	280.395	4	↓ MOL2 SDF SMILES Flexibase

52842048

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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)	3.74	9.02	-10.1	2	3	0	44	279.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.39	-25.16	3	3	1	45	280.395	3	↓ MOL2 SDF SMILES Flexibase

52842170

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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)	2.40	7.29	-12.19	2	3	0	44	255.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.73	-32.31	3	3	1	45	256.304	2	↓ MOL2 SDF SMILES Flexibase

52842171

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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)	2.97	7.89	-11.72	2	3	0	44	269.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.17	-30.82	3	3	1	45	270.331	3	↓ MOL2 SDF SMILES Flexibase

52842173

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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)	3.47	8.67	-11.41	2	3	0	44	283.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.93	-30.63	3	3	1	45	284.358	4	↓ MOL2 SDF SMILES Flexibase

52842175

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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)	3.45	8.41	-11.36	2	3	0	44	283.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.78	-29.07	3	3	1	45	284.358	3	↓ MOL2 SDF SMILES Flexibase

52842268

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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)	3.04	7.85	-11.38	2	3	0	44	316.202	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.29	-31.48	3	3	1	45	317.21	2	↓ MOL2 SDF SMILES Flexibase

52842270

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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)	3.61	8.45	-11	2	3	0	44	330.229	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.73	-29.98	3	3	1	45	331.237	3	↓ MOL2 SDF SMILES Flexibase

52842272

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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	9.23	-10.61	2	3	0	44	344.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.49	-29.76	3	3	1	45	345.264	4	↓ MOL2 SDF SMILES Flexibase

52842274

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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)	4.10	8.97	-10.61	2	3	0	44	344.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	9.34	-28.22	3	3	1	45	345.264	3	↓ MOL2 SDF SMILES Flexibase

52842279

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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)	2.28	7.62	-11.9	2	3	0	44	241.269	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.11	-37.85	3	3	1	45	242.277	2	↓ MOL2 SDF SMILES Flexibase

52842281

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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)	2.37	7.29	-12.26	2	3	0	44	255.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	7.73	-32.13	3	3	1	45	256.304	2	↓ MOL2 SDF SMILES Flexibase

52842283

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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)	2.94	7.89	-11.8	2	3	0	44	269.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	8.17	-30.39	3	3	1	45	270.331	3	↓ MOL2 SDF SMILES Flexibase

52842285

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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)	3.45	8.67	-11.43	2	3	0	44	283.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.93	-30.02	3	3	1	45	284.358	4	↓ MOL2 SDF SMILES Flexibase

52842287

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.41	-11.53	2	3	0	44	283.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.78	-28.56	3	3	1	45	284.358	3	↓ MOL2 SDF SMILES Flexibase

52842290

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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	7.74	-11.4	2	3	0	44	271.751	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.18	-31.42	3	3	1	45	272.759	2	↓ MOL2 SDF SMILES Flexibase

52842292

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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)	3.48	8.35	-11.02	2	3	0	44	285.778	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.62	-29.83	3	3	1	45	286.786	3	↓ MOL2 SDF SMILES Flexibase

52842294

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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)	3.98	9.12	-10.7	2	3	0	44	299.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.38	-29.67	3	3	1	45	300.813	4	↓ MOL2 SDF SMILES Flexibase

52842296

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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)	3.97	8.86	-10.72	2	3	0	44	299.805	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	9.23	-28.16	3	3	1	45	300.813	3	↓ MOL2 SDF SMILES Flexibase

52852278

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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)	3.02	8.54	-12.22	2	3	0	44	291.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	9.03	-39.16	3	3	1	45	292.284	3	↓ MOL2 SDF SMILES Flexibase

52852283

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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	6.52	-12.41	2	4	0	53	267.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.96	-30.57	3	4	1	54	268.34	3	↓ MOL2 SDF SMILES Flexibase

52852284

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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)	2.86	7.12	-11.99	2	4	0	53	281.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.4	-29.21	3	4	1	54	282.367	4	↓ MOL2 SDF SMILES Flexibase

52852290

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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)	2.86	7.3	-10.93	2	3	0	44	271.751	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.74	-28.7	3	3	1	45	272.759	2	↓ MOL2 SDF SMILES Flexibase

52852291

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	7.9	-10.56	2	3	0	44	285.778	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.14	-27.19	3	3	1	45	286.786	3	↓ MOL2 SDF SMILES Flexibase

52852292

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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	8.68	-10.27	2	3	0	44	299.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	8.9	-26.61	3	3	1	45	300.813	4	↓ MOL2 SDF SMILES Flexibase

52852294

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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)	3.92	8.4	-10.17	2	3	0	44	299.805	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	8.73	-25.23	3	3	1	45	300.813	3	↓ MOL2 SDF SMILES Flexibase

52852363

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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	6.92	-10.36	2	4	0	53	253.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	7.41	-28.51	3	4	1	54	254.313	3	↓ MOL2 SDF SMILES Flexibase

52852364

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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	6.78	-11.81	2	4	0	53	267.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.22	-27.58	3	4	1	54	268.34	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10230
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 = 10230 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10230&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": "10230"        

    });
</script>

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