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61322542

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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	3.87	-37.68	2	4	1	46	249.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	5.27	-107.58	3	4	2	47	250.39	3	↓ MOL2 SDF SMILES Flexibase

61322544

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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	5.42	-34.9	2	4	1	46	249.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.16	-105.04	3	4	2	47	250.39	3	↓ MOL2 SDF SMILES Flexibase

61322554

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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)	1.88	5.56	-32.47	2	4	1	46	263.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.29	-103.16	3	4	2	47	264.417	3	↓ MOL2 SDF SMILES Flexibase

61322556

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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)	1.88	4.58	-34.75	2	4	1	46	263.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.98	-105.41	3	4	2	47	264.417	3	↓ MOL2 SDF SMILES Flexibase

61322558

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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)	2.02	4.67	-32.32	2	4	1	46	263.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	6.18	-106.3	3	4	2	47	264.417	3	↓ MOL2 SDF SMILES Flexibase

61322560

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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)	2.02	5.46	-34.04	2	4	1	46	263.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	6.19	-104.35	3	4	2	47	264.417	3	↓ MOL2 SDF SMILES Flexibase

61322567

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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)	1.34	3.86	-31.6	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.35	-103.33	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322570

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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)	1.34	3.7	-35.48	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.11	-105.18	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322573

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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)	1.34	3.72	-35.13	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.12	-104.4	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322574

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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)	1.49	4.3	-34.01	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	5.88	-107.25	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322576

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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)	1.49	3.79	-35.59	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	5.18	-104.66	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322577

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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)	0.81	2.6	-41.49	2	4	1	46	235.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	4.74	-110.82	3	4	2	47	236.363	2	↓ MOL2 SDF SMILES Flexibase

61322579

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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)	0.81	3.99	-36.02	2	4	1	46	235.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	4.72	-104.64	3	4	2	47	236.363	2	↓ MOL2 SDF SMILES Flexibase

61322582

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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)	1.28	3.15	-42.13	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	5.3	-111.96	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322584

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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)	1.28	4.26	-36.15	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	5.82	-109.13	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322586

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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)	1.28	4.11	-36.02	2	4	1	46	249.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	5.66	-107.97	3	4	2	47	250.39	2	↓ MOL2 SDF SMILES Flexibase

61322588

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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)	0.33	3.02	-36.1	2	4	1	46	221.328	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	4.58	-107.22	3	4	2	47	222.336	2	↓ MOL2 SDF SMILES Flexibase

52342385

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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)	4.01	8.28	-31.75	2	2	1	20	253.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.4	-28.02	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase

52342387

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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)	4.01	8.79	-33.18	2	2	1	20	253.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.19	-30.17	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase

52342399

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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)	4.34	8.67	-30.16	2	2	1	20	267.481	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.96	-27.93	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342401

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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)	4.34	8.87	-31.29	2	2	1	20	267.481	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.72	-31.62	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342407

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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)	4.49	8.71	-31.87	2	2	1	20	267.481	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.88	-27.76	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342408

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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)	4.49	9.03	-32.55	2	2	1	20	267.481	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	9.07	-30.32	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342422

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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)	3.81	9.17	-100.33	3	2	2	21	254.462	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.04	-29.11	2	2	1	16	253.454	2	↓ MOL2 SDF SMILES Flexibase

52342424

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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)	3.81	8.84	-101.94	3	2	2	21	254.462	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.65	-30.15	2	2	1	16	253.454	2	↓ MOL2 SDF SMILES Flexibase

52342427

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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)	3.81	8.82	-102.01	3	2	2	21	254.462	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.63	-30.31	2	2	1	16	253.454	2	↓ MOL2 SDF SMILES Flexibase

52342432

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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)	3.27	7.28	-34.37	2	2	1	20	239.427	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.44	-27.08	2	2	1	16	239.427	2	↓ MOL2 SDF SMILES Flexibase

52342434

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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)	3.27	6.97	-34.98	2	2	1	20	239.427	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.94	-27.86	2	2	1	16	239.427	2	↓ MOL2 SDF SMILES Flexibase

52342436

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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)	3.75	7.45	-35.1	2	2	1	20	253.454	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.78	-30.89	2	2	1	16	253.454	2	↓ MOL2 SDF SMILES Flexibase

52342438

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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)	3.75	7.88	-34.16	2	2	1	20	253.454	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.73	-30.97	2	2	1	16	253.454	2	↓ MOL2 SDF SMILES Flexibase

52342440

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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)	3.75	7.84	-34.37	2	2	1	20	253.454	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.98	-26.88	2	2	1	16	253.454	2	↓ MOL2 SDF SMILES Flexibase

52342445

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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)	2.80	6.74	-34.24	2	2	1	20	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.53	-31.06	2	2	1	16	225.4	2	↓ MOL2 SDF SMILES Flexibase

52342447

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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)	2.80	6.79	-33.97	2	2	1	20	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.64	-31.32	2	2	1	16	225.4	2	↓ MOL2 SDF SMILES Flexibase

52342463

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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)	4.55	9.5	-107.83	3	2	2	21	268.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	8.52	-27.68	2	2	1	16	267.481	4	↓ MOL2 SDF SMILES Flexibase

52342465

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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)	4.55	9.2	-106.9	3	2	2	21	268.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	8.02	-30.49	2	2	1	16	267.481	4	↓ MOL2 SDF SMILES Flexibase

52342467

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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)	4.01	8.69	-106.63	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	7.48	-31.54	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase

52342470

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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)	4.01	8.9	-105.79	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	7.71	-31.13	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase

52342475

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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)	4.88	10.22	-102.72	3	2	2	21	282.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	9.07	-29.24	2	2	1	16	281.508	4	↓ MOL2 SDF SMILES Flexibase

52342477

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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)	4.88	10.11	-102.69	3	2	2	21	282.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	9.06	-30.8	2	2	1	16	281.508	4	↓ MOL2 SDF SMILES Flexibase

52342479

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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)	5.03	10.04	-107.62	3	2	2	21	282.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	9.06	-27.38	2	2	1	16	281.508	4	↓ MOL2 SDF SMILES Flexibase

52342481

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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)	5.03	10.12	-104.24	3	2	2	21	282.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	8.98	-30.01	2	2	1	16	281.508	4	↓ MOL2 SDF SMILES Flexibase

52342493

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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)	4.34	9.42	-102.07	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.28	-29.01	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342495

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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)	4.34	9.5	-101.09	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.38	-28.22	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342497

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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)	4.34	9.32	-102.76	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.16	-30.86	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342499

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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)	4.34	9.29	-102.18	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.12	-30.59	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342508

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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)	3.81	8.89	-107.53	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	7.57	-35.16	2	2	1	20	253.454	3	↓ MOL2 SDF SMILES Flexibase

52342510

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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)	3.81	8.79	-106.72	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	6.72	-35.25	2	2	1	20	253.454	3	↓ MOL2 SDF SMILES Flexibase

52342512

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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)	4.29	9.34	-106.75	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	7.97	-30.95	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342514

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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)	4.29	9.3	-104.96	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	8.02	-27.63	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

52342516

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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)	4.29	9.36	-107.53	3	2	2	21	268.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	8.34	-26.57	2	2	1	16	267.481	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210438
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 = 210438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210438&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": "210438"        

    });
</script>

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