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ZINC Item

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71560199

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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)	4.47	8.93	-41.52	3	1	1	28	246.418	4	↓ MOL2 SDF SMILES Flexibase

71560200

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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)	4.47	8.87	-41.79	3	1	1	28	246.418	4	↓ MOL2 SDF SMILES Flexibase

53300956

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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)	4.46	8.39	-3.74	1	1	0	20	232.367	3	↓ MOL2 SDF SMILES Flexibase

53300958

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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)	4.46	8.32	-3.69	1	1	0	20	232.367	3	↓ MOL2 SDF SMILES Flexibase

53301359

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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)	3.96	8.5	-41.78	3	1	1	28	232.391	3	↓ MOL2 SDF SMILES Flexibase

53301361

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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)	3.96	8.46	-41.46	3	1	1	28	232.391	3	↓ MOL2 SDF SMILES Flexibase

53301364

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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)	4.87	9.34	-41.73	2	1	1	17	246.418	4	↓ MOL2 SDF SMILES Flexibase

53301365

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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)	4.87	10.07	-36.76	2	1	1	17	246.418	4	↓ MOL2 SDF SMILES Flexibase

19432555

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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)	2.29	7.27	-51.63	3	1	1	28	269.206	3	↓ MOL2 SDF SMILES Flexibase

19432557

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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)	2.29	7.05	-52.26	3	1	1	28	269.206	3	↓ MOL2 SDF SMILES Flexibase

54659179

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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)	4.70	9.32	-37.73	2	1	1	17	246.418	6	↓ MOL2 SDF SMILES Flexibase

54659181

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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)	4.70	9.67	-36.92	2	1	1	17	246.418	6	↓ MOL2 SDF SMILES Flexibase

54682277

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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)	0.56	3.54	-43.34	4	2	1	48	206.309	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.58	-3.06	3	2	0	46	205.301	3	↓ MOL2 SDF SMILES Flexibase

54682281

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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)	0.56	3.83	-48.67	4	2	1	48	206.309	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.49	-3.72	3	2	0	46	205.301	3	↓ MOL2 SDF SMILES Flexibase

54682284

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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)	0.56	3.43	-43.68	4	2	1	48	206.309	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.21	-2.61	3	2	0	46	205.301	3	↓ MOL2 SDF SMILES Flexibase

54682287

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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)	0.56	3.53	-43.51	4	2	1	48	206.309	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.22	-2.24	3	2	0	46	205.301	3	↓ MOL2 SDF SMILES Flexibase

62773042

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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)	4.23	7.01	-2.47	1	1	0	20	218.34	3	↓ MOL2 SDF SMILES Flexibase

62773043

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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)	4.23	6.93	-2.54	1	1	0	20	218.34	3	↓ MOL2 SDF SMILES Flexibase

62773198

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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)	3.73	7.2	-39.94	3	1	1	28	218.364	3	↓ MOL2 SDF SMILES Flexibase

62773199

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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)	3.73	7.12	-38.85	3	1	1	28	218.364	3	↓ MOL2 SDF SMILES Flexibase

62773400

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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)	4.64	8.97	-33.96	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

62773401

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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)	4.64	8.49	-35.18	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

62773534

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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)	5.02	9.65	-36.24	2	1	1	17	246.418	5	↓ MOL2 SDF SMILES Flexibase

62773535

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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)	5.02	9.31	-35.77	2	1	1	17	246.418	5	↓ MOL2 SDF SMILES Flexibase

62774209

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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)	3.29	6.57	-4.04	1	1	0	20	208.276	3	↓ MOL2 SDF SMILES Flexibase

62774210

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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)	3.29	6.28	-4.18	1	1	0	20	208.276	3	↓ MOL2 SDF SMILES Flexibase

62774655

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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)	1.60	6.98	-45.39	3	1	1	28	208.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.66	-3.16	2	1	0	26	207.292	3	↓ MOL2 SDF SMILES Flexibase

62774656

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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)	1.60	6.74	-46.75	3	1	1	28	208.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.46	-2.92	2	1	0	26	207.292	3	↓ MOL2 SDF SMILES Flexibase

62774796

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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)	2.95	8.35	-40.47	2	1	1	17	222.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.56	-2.47	1	1	0	12	221.319	4	↓ MOL2 SDF SMILES Flexibase

62774797

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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	7.93	-40.9	2	1	1	17	222.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	8.33	-2.7	1	1	0	12	221.319	4	↓ MOL2 SDF SMILES Flexibase

62774901

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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)	3.32	9.2	-37.94	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.48	-2.27	1	1	0	12	235.346	5	↓ MOL2 SDF SMILES Flexibase

62774902

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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)	3.32	8.76	-38.71	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	9.21	-2.45	1	1	0	12	235.346	5	↓ MOL2 SDF SMILES Flexibase

62785649

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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)	3.95	7.09	-3.54	1	1	0	20	242.721	3	↓ MOL2 SDF SMILES Flexibase

62785650

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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)	3.95	6.8	-3.65	1	1	0	20	242.721	3	↓ MOL2 SDF SMILES Flexibase

62786076

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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)	2.25	7.5	-49.54	3	1	1	28	242.745	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.36	-2.45	2	1	0	26	241.737	3	↓ MOL2 SDF SMILES Flexibase

62786077

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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)	2.25	7.26	-50.9	3	1	1	28	242.745	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.94	-2.49	2	1	0	26	241.737	3	↓ MOL2 SDF SMILES Flexibase

62786303

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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)	3.60	8.87	-44.15	2	1	1	17	256.772	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.08	-1.6	1	1	0	12	255.764	4	↓ MOL2 SDF SMILES Flexibase

62786304

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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)	3.60	8.9	-44.11	2	1	1	17	256.772	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.89	-2.12	1	1	0	12	255.764	4	↓ MOL2 SDF SMILES Flexibase

62792005

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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)	3.95	7.05	-4.14	1	1	0	20	242.721	3	↓ MOL2 SDF SMILES Flexibase

62792006

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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)	3.95	6.76	-4.35	1	1	0	20	242.721	3	↓ MOL2 SDF SMILES Flexibase

62792271

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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)	2.25	6.98	-52.92	3	1	1	28	242.745	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.33	-3.09	2	1	0	26	241.737	3	↓ MOL2 SDF SMILES Flexibase

62792272

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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)	2.25	7.22	-52.09	3	1	1	28	242.745	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.88	-3.41	2	1	0	26	241.737	3	↓ MOL2 SDF SMILES Flexibase

62792501

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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)	3.60	8.94	-47.74	2	1	1	17	256.772	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.82	-3.05	1	1	0	12	255.764	4	↓ MOL2 SDF SMILES Flexibase

62792502

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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)	3.60	8.71	-48.85	2	1	1	17	256.772	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.8	-2.82	1	1	0	12	255.764	4	↓ MOL2 SDF SMILES Flexibase

69663560

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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)	2.90	6.55	-21.41	1	5	0	66	338.473	7	↓ MOL2 SDF SMILES Flexibase

69663564

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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)	2.90	6.53	-21.62	1	5	0	66	338.473	7	↓ MOL2 SDF SMILES Flexibase

41231454

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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)	3.36	9.59	-48.38	0	2	-1	40	217.288	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	7.72	-5.91	1	2	0	37	218.296	4	↓ MOL2 SDF SMILES Flexibase

49257881

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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)	4.08	7.67	-3.54	1	1	0	20	218.34	3	↓ MOL2 SDF SMILES Flexibase

49257883

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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)	4.08	7.5	-3.5	1	1	0	20	218.34	3	↓ MOL2 SDF SMILES Flexibase

49258396

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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)	3.59	7.67	-41.92	3	1	1	28	218.364	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28814
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 = 28814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28814&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": "28814"        

    });
</script>

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