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)	2.48	7.48	-4.82	1	3	0	38	205.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.86	-28.29	2	3	1	39	206.313	5	↓ MOL2 SDF SMILES Flexibase

69666846

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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)	2.48	7.56	-4.83	1	3	0	38	205.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.94	-28.32	2	3	1	39	206.313	5	↓ MOL2 SDF SMILES Flexibase

69666918

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	6.12	-5.23	1	3	0	38	191.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.56	-29.48	2	3	1	39	192.286	4	↓ MOL2 SDF SMILES Flexibase

69666922

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	6.12	-5.21	1	3	0	38	191.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.56	-29.47	2	3	1	39	192.286	4	↓ MOL2 SDF SMILES Flexibase

69666940

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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)	2.96	7.93	-4.88	1	3	0	38	219.332	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	8.58	-27.16	2	3	1	39	220.34	5	↓ MOL2 SDF SMILES Flexibase

69666945

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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)	2.96	8	-4.86	1	3	0	38	219.332	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	8.65	-27.17	2	3	1	39	220.34	5	↓ MOL2 SDF SMILES Flexibase

69666961

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	7.05	-26.37	2	3	1	39	206.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.65	-5.63	1	3	0	38	205.305	4	↓ MOL2 SDF SMILES Flexibase

69666965

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	7.13	-26.28	2	3	1	39	206.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.73	-5.63	1	3	0	38	205.305	4	↓ MOL2 SDF SMILES Flexibase

69667093

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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)	2.98	8.27	-4.6	1	3	0	38	219.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	8.64	-28.59	2	3	1	39	220.34	6	↓ MOL2 SDF SMILES Flexibase

69667097

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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)	2.98	8.34	-4.65	1	3	0	38	219.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	8.72	-28.6	2	3	1	39	220.34	6	↓ MOL2 SDF SMILES Flexibase

69667222

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.7	-5.09	1	3	0	38	191.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.13	-28.87	2	3	1	39	192.286	4	↓ MOL2 SDF SMILES Flexibase

69667234

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.77	-5.09	1	3	0	38	191.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.2	-28.85	2	3	1	39	192.286	4	↓ MOL2 SDF SMILES Flexibase

69667307

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	6.08	-4.82	1	3	0	38	177.251	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.57	-31.99	2	3	1	39	178.259	4	↓ MOL2 SDF SMILES Flexibase

69667310

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	6.15	-4.79	1	3	0	38	177.251	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.64	-31.95	2	3	1	39	178.259	4	↓ MOL2 SDF SMILES Flexibase

69667395

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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)	3.01	7.64	-4.92	1	3	0	38	219.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.03	-28.2	2	3	1	39	220.34	6	↓ MOL2 SDF SMILES Flexibase

69667399

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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)	3.01	7.72	-4.85	1	3	0	38	219.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.11	-28.21	2	3	1	39	220.34	6	↓ MOL2 SDF SMILES Flexibase

69667461

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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	6.19	-5.33	1	3	0	38	205.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.64	-29.43	2	3	1	39	206.313	5	↓ MOL2 SDF SMILES Flexibase

69667465

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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	6.99	-5.26	1	3	0	38	205.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.44	-29.64	2	3	1	39	206.313	5	↓ MOL2 SDF SMILES Flexibase

69667485

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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)	2.53	7.22	-26.31	2	3	1	39	220.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.81	-5.74	1	3	0	38	219.332	5	↓ MOL2 SDF SMILES Flexibase

69667489

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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)	2.53	7.75	-26.27	2	3	1	39	220.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	7.35	-5.64	1	3	0	38	219.332	5	↓ MOL2 SDF SMILES Flexibase

69667588

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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)	2.44	6.86	-5.2	1	3	0	38	205.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.29	-28.84	2	3	1	39	206.313	5	↓ MOL2 SDF SMILES Flexibase

69667592

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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)	2.44	7.65	-5.13	1	3	0	38	205.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.09	-28.97	2	3	1	39	206.313	5	↓ MOL2 SDF SMILES Flexibase

69667634

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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)	2.00	6.23	-4.85	1	3	0	38	191.278	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.73	-31.96	2	3	1	39	192.286	5	↓ MOL2 SDF SMILES Flexibase

69667638

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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)	2.00	6.78	-4.8	1	3	0	38	191.278	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.28	-32.08	2	3	1	39	192.286	5	↓ MOL2 SDF SMILES Flexibase

69673616

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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)	2.48	6.51	-4.2	1	3	0	38	211.696	4	↓ MOL2 SDF SMILES Flexibase

69673619

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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)	2.48	6.58	-4.19	1	3	0	38	211.696	4	↓ MOL2 SDF SMILES Flexibase

69673629

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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)	2.90	6.49	-6.05	1	3	0	38	225.723	4	↓ MOL2 SDF SMILES Flexibase

69673633

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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)	2.90	6.57	-5.99	1	3	0	38	225.723	4	↓ MOL2 SDF SMILES Flexibase

69673646

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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	7.58	-4.66	1	3	0	38	225.723	4	↓ MOL2 SDF SMILES Flexibase

69673649

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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	7.58	-4.68	1	3	0	38	225.723	4	↓ MOL2 SDF SMILES Flexibase

69673678

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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)	2.46	5.95	-5.85	1	3	0	38	211.696	4	↓ MOL2 SDF SMILES Flexibase

69673682

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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)	2.46	5.94	-5.84	1	3	0	38	211.696	4	↓ MOL2 SDF SMILES Flexibase

69673685

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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)	2.95	7.6	-5.05	1	3	0	38	239.75	4	↓ MOL2 SDF SMILES Flexibase

69673688

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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)	2.95	7.61	-5.07	1	3	0	38	239.75	4	↓ MOL2 SDF SMILES Flexibase

69673698

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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)	2.57	6.46	-4.54	1	3	0	38	225.723	4	↓ MOL2 SDF SMILES Flexibase

69673703

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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)	2.57	6.54	-4.54	1	3	0	38	225.723	4	↓ MOL2 SDF SMILES Flexibase

69673706

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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)	3.33	8.33	-4.5	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673709

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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)	3.33	8.33	-4.48	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673735

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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)	3.02	6.66	-4.33	1	3	0	38	225.723	5	↓ MOL2 SDF SMILES Flexibase

69673737

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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	7.21	-4.34	1	3	0	38	225.723	5	↓ MOL2 SDF SMILES Flexibase

69673746

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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)	3.44	6.66	-6.22	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673750

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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)	3.44	7.19	-6.1	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673762

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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)	3.40	8.47	-4.36	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673764

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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)	3.40	8.47	-4.37	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673782

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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)	3.00	6.03	-6.03	1	3	0	38	225.723	5	↓ MOL2 SDF SMILES Flexibase

69673786

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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)	3.00	6.83	-5.93	1	3	0	38	225.723	5	↓ MOL2 SDF SMILES Flexibase

69673796

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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)	3.11	6.61	-4.7	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

69673799

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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)	3.11	7.16	-4.67	1	3	0	38	239.75	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 384761
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 = 384761 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=384761&filter.purchasability=annotated

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<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": "384761"        

    });
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