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52852204

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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)	0.92	4.89	-11.15	2	4	0	53	217.272	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.38	-28.62	3	4	1	54	218.28	2	↓ MOL2 SDF SMILES Flexibase

52852206

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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)	0.92	4.9	-11.32	2	4	0	53	217.272	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.38	-32.15	3	4	1	54	218.28	2	↓ MOL2 SDF SMILES Flexibase

52852208

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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)	1.01	4.69	-12.2	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.13	-27.25	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase

52852209

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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)	1.01	4.84	-11.43	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.28	-24.61	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase

52852212

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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)	1.58	5.3	-11.77	2	4	0	53	245.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	5.59	-25.8	3	4	1	54	246.334	3	↓ MOL2 SDF SMILES Flexibase

52852213

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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)	1.58	5.44	-11.25	2	4	0	53	245.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	5.72	-25.69	3	4	1	54	246.334	3	↓ MOL2 SDF SMILES Flexibase

52852215

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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	6.08	-11.46	2	4	0	53	259.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.37	-25.74	3	4	1	54	260.361	4	↓ MOL2 SDF SMILES Flexibase

52852217

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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	6.22	-11.02	2	4	0	53	259.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.49	-25.64	3	4	1	54	260.361	4	↓ MOL2 SDF SMILES Flexibase

52852219

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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)	2.07	5.72	-11.47	2	4	0	53	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.19	-24.21	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase

52852221

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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)	2.07	5.82	-10.8	2	4	0	53	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.32	-24.22	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase

52852226

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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)	2.73	6	-11.49	2	4	0	53	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.41	-22.69	3	4	1	54	274.388	3	↓ MOL2 SDF SMILES Flexibase

52852227

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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)	2.73	5.96	-11.46	2	4	0	53	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.37	-22.82	3	4	1	54	274.388	3	↓ MOL2 SDF SMILES Flexibase

52852229

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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)	1.92	5.23	-10.92	2	4	0	53	285.269	3	↓ MOL2 SDF SMILES Flexibase

52852231

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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)	1.92	4.89	-9.21	2	4	0	53	285.269	3	↓ MOL2 SDF SMILES Flexibase

52852680

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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)	1.29	5.16	-11.33	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.64	-28.88	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase

52852682

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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)	1.29	5.28	-9.87	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.77	-24.46	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase

52852683

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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)	1.29	5.26	-9.84	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.75	-24.3	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase

52852685

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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)	1.29	5.16	-11.28	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.65	-29.18	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase

52852687

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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)	1.37	5.03	-12.28	2	4	0	53	245.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.47	-25.37	3	4	1	54	246.334	2	↓ MOL2 SDF SMILES Flexibase

52852689

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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)	1.37	5.41	-11.56	2	4	0	53	245.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.85	-26.17	3	4	1	54	246.334	2	↓ MOL2 SDF SMILES Flexibase

52852690

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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)	1.37	5.38	-11.38	2	4	0	53	245.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.82	-26.32	3	4	1	54	246.334	2	↓ MOL2 SDF SMILES Flexibase

52852693

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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)	1.37	4.91	-12.06	2	4	0	53	245.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.35	-25.09	3	4	1	54	246.334	2	↓ MOL2 SDF SMILES Flexibase

52852695

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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)	1.95	5.63	-11.98	2	4	0	53	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.93	-23.83	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase

52852696

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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)	1.95	5.99	-11.25	2	4	0	53	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.44	-24.53	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase

52852698

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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)	1.95	6	-11.14	2	4	0	53	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.41	-24.63	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase

52852700

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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)	1.95	5.63	-11.95	2	4	0	53	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.94	-23.92	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase

52852702

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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)	2.45	6.31	-11.69	2	4	0	53	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.7	-23.73	3	4	1	54	274.388	4	↓ MOL2 SDF SMILES Flexibase

52852704

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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)	2.45	6.79	-10.86	2	4	0	53	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.21	-24.46	3	4	1	54	274.388	4	↓ MOL2 SDF SMILES Flexibase

52852706

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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)	2.45	6.75	-10.72	2	4	0	53	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.19	-24.44	3	4	1	54	274.388	4	↓ MOL2 SDF SMILES Flexibase

52852707

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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)	2.45	6.29	-11.55	2	4	0	53	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.72	-23.82	3	4	1	54	274.388	4	↓ MOL2 SDF SMILES Flexibase

52852709

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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)	2.43	5.96	-11.61	2	4	0	53	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.53	-22.55	3	4	1	54	274.388	3	↓ MOL2 SDF SMILES Flexibase

52852711

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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)	2.43	6.45	-10.81	2	4	0	53	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.03	-22.92	3	4	1	54	274.388	3	↓ MOL2 SDF SMILES Flexibase

52852713

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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)	2.43	6.44	-10.62	2	4	0	53	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.02	-22.98	3	4	1	54	274.388	3	↓ MOL2 SDF SMILES Flexibase

52852715

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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)	2.43	5.96	-11.47	2	4	0	53	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.54	-22.42	3	4	1	54	274.388	3	↓ MOL2 SDF SMILES Flexibase

52852723

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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)	3.10	6.32	-11.79	2	4	0	53	287.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.73	-21.69	3	4	1	54	288.415	3	↓ MOL2 SDF SMILES Flexibase

52852726

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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)	3.10	6.73	-11.12	2	4	0	53	287.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.07	-21.58	3	4	1	54	288.415	3	↓ MOL2 SDF SMILES Flexibase

52852728

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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)	3.10	6.73	-10.88	2	4	0	53	287.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.1	-21.62	3	4	1	54	288.415	3	↓ MOL2 SDF SMILES Flexibase

52852730

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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)	3.10	6.37	-11.52	2	4	0	53	287.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.75	-21.5	3	4	1	54	288.415	3	↓ MOL2 SDF SMILES Flexibase

52852733

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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	5.32	-10.89	2	4	0	53	299.296	3	↓ MOL2 SDF SMILES Flexibase

52852735

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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	5.69	-8.85	2	4	0	53	299.296	3	↓ MOL2 SDF SMILES Flexibase

52852736

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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	5.65	-8.47	2	4	0	53	299.296	3	↓ MOL2 SDF SMILES Flexibase

52852738

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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	5.23	-11.14	2	4	0	53	299.296	3	↓ MOL2 SDF SMILES Flexibase

52575661

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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	6.45	-47.96	3	4	1	55	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.92	-94.28	4	4	2	56	261.369	3	↓ MOL2 SDF SMILES Flexibase

52575662

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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	6.52	-46.73	3	4	1	55	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7	-88.32	4	4	2	56	261.369	3	↓ MOL2 SDF SMILES Flexibase

52575663

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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	6.45	-48.87	3	4	1	55	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.93	-95.53	4	4	2	56	261.369	3	↓ MOL2 SDF SMILES Flexibase

52575664

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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	6.4	-48.95	3	4	1	55	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.88	-88.77	4	4	2	56	261.369	3	↓ MOL2 SDF SMILES Flexibase

52575692

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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	8.32	-43.25	2	4	1	44	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.8	-89.39	3	4	2	45	275.396	4	↓ MOL2 SDF SMILES Flexibase

52575693

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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	8.4	-42.4	2	4	1	44	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.88	-83.93	3	4	2	45	275.396	4	↓ MOL2 SDF SMILES Flexibase

52575694

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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)	2.44	8.33	-44.31	2	4	1	44	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.81	-90.75	3	4	2	45	275.396	4	↓ MOL2 SDF SMILES Flexibase

52575695

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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)	2.44	8.28	-44.26	2	4	1	44	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.76	-84.28	3	4	2	45	275.396	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28029
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 = 28029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28029&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": "28029"        

    });
</script>

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