ZINC 12

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ZINC Item

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36097594

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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)	3.34	5.23	-9.51	1	5	0	59	374.506	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.16	-45.15	2	5	1	60	375.514	6	↓ MOL2 SDF SMILES Flexibase

36097596

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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)	3.34	5.26	-10.69	1	5	0	59	374.506	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.16	-47.06	2	5	1	60	375.514	6	↓ MOL2 SDF SMILES Flexibase

36097607

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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)	3.57	5.09	-10.01	1	5	0	59	394.924	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	7.01	-48.36	2	5	1	60	395.932	6	↓ MOL2 SDF SMILES Flexibase

36097609

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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)	3.57	5.1	-8.75	1	5	0	59	394.924	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	7	-46.43	2	5	1	60	395.932	6	↓ MOL2 SDF SMILES Flexibase

36097611

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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	3.87	-11.33	1	6	0	68	390.505	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	5.79	-48.06	2	6	1	69	391.513	7	↓ MOL2 SDF SMILES Flexibase

36097613

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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	3.88	-10.09	1	6	0	68	390.505	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	5.78	-46.09	2	6	1	69	391.513	7	↓ MOL2 SDF SMILES Flexibase

36097615

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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)	3.71	5.78	-10.88	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	7.7	-47.07	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

36097617

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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)	3.71	5.79	-9.69	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	7.69	-45.06	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

36097619

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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)	3.71	6.11	-10.87	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	8.05	-46.65	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

36097621

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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)	3.71	6.11	-9.21	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	8.03	-43.53	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

36097623

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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)	3.71	6.12	-10.99	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	8.06	-46.72	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

36097625

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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)	3.71	6.12	-9.3	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	8.04	-43.55	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

36097627

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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)	3.80	5.99	-9.22	1	5	0	59	388.533	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	7.92	-45.05	2	5	1	60	389.541	7	↓ MOL2 SDF SMILES Flexibase

36097629

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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)	3.80	6.02	-10.41	1	5	0	59	388.533	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	7.91	-46.94	2	5	1	60	389.541	7	↓ MOL2 SDF SMILES Flexibase

36097631

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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)	3.43	5.27	-10.2	1	5	0	59	392.496	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	7.19	-48.96	2	5	1	60	393.504	6	↓ MOL2 SDF SMILES Flexibase

36097633

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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)	3.43	5.28	-9.04	1	5	0	59	392.496	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	7.18	-47.03	2	5	1	60	393.504	6	↓ MOL2 SDF SMILES Flexibase

36097698

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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)	3.54	5.09	-10.93	1	5	0	59	394.924	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.01	-49.43	2	5	1	60	395.932	6	↓ MOL2 SDF SMILES Flexibase

36097701

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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)	3.54	5.1	-9.8	1	5	0	59	394.924	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7	-47.95	2	5	1	60	395.932	6	↓ MOL2 SDF SMILES Flexibase

36097703

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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)	3.52	4.2	-10.38	1	5	0	59	394.924	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	6.55	-43.03	2	5	1	60	395.932	6	↓ MOL2 SDF SMILES Flexibase

36097705

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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)	3.52	3.93	-10.63	1	5	0	59	394.924	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	6.54	-40.69	2	5	1	60	395.932	6	↓ MOL2 SDF SMILES Flexibase

22665904

Analogs

21754579
21754582

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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)	2.99	5.17	-12.94	1	6	0	62	403.548	7	↓ MOL2 SDF SMILES Flexibase

22665909

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21754579
21754582

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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)	2.99	5.18	-12.78	1	6	0	62	403.548	7	↓ MOL2 SDF SMILES Flexibase

22665913

Analogs

21754676
21754679

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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)	3.39	6.06	-13.37	1	6	0	62	417.575	7	↓ MOL2 SDF SMILES Flexibase

22665918

Analogs

21754676
21754679

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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)	3.39	6.34	-13.62	1	6	0	62	417.575	7	↓ MOL2 SDF SMILES Flexibase

22665923

Analogs

21754579
21754582

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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)	3.77	6.67	-13.7	1	6	0	62	431.602	7	↓ MOL2 SDF SMILES Flexibase

22665928

Analogs

21754579
21754582

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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)	3.77	5.88	-13.28	1	6	0	62	431.602	7	↓ MOL2 SDF SMILES Flexibase

22665950

Analogs

21754664
21754667
21754676

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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)	3.48	5.44	-10.76	1	6	0	62	417.575	8	↓ MOL2 SDF SMILES Flexibase

22665954

Analogs

21754664
21754667
20604043

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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)	3.48	5.95	-12.5	1	6	0	62	417.575	8	↓ MOL2 SDF SMILES Flexibase

22665964

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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)	2.68	4.16	-13.76	1	6	0	62	407.511	7	↓ MOL2 SDF SMILES Flexibase

22665969

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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)	2.68	4.16	-13.75	1	6	0	62	407.511	7	↓ MOL2 SDF SMILES Flexibase

22665973

Analogs

21754733
21754736

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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)	2.71	4.47	-13.03	1	6	0	62	407.511	7	↓ MOL2 SDF SMILES Flexibase

22665977

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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)	2.71	4.47	-13.14	1	6	0	62	407.511	7	↓ MOL2 SDF SMILES Flexibase

22665982

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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)	2.48	5.86	-16.49	1	9	0	108	434.518	8	↓ MOL2 SDF SMILES Flexibase

22665987

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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)	2.48	6.07	-16.07	1	9	0	108	434.518	8	↓ MOL2 SDF SMILES Flexibase

22665992

Analogs

21754615

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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)	2.50	5.02	-15.9	1	9	0	108	434.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	5.78	-88.45	2	9	0	109	435.526	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.94	-56.96	2	9	1	109	435.526	8	↓ MOL2 SDF SMILES Flexibase

22665995

Analogs

21754615

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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)	2.50	4.34	-15.17	1	9	0	108	434.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	5.1	-98.07	2	9	0	109	435.526	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.94	-55.99	2	9	1	109	435.526	8	↓ MOL2 SDF SMILES Flexibase

22666000

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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)	2.52	5.03	-13.5	1	9	0	108	434.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.78	-64.08	2	9	0	109	435.526	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	6.96	-54.15	2	9	1	109	435.526	8	↓ MOL2 SDF SMILES Flexibase

22666005

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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)	2.52	4.36	-13.05	1	9	0	108	434.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.1	-75.06	2	9	0	109	435.526	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	6.96	-52.11	2	9	1	109	435.526	8	↓ MOL2 SDF SMILES Flexibase

22666047

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21754606

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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)	3.20	4.43	-12.87	1	6	0	62	423.966	7	↓ MOL2 SDF SMILES Flexibase

22666052

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21754606

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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)	3.20	4.45	-12.86	1	6	0	62	423.966	7	↓ MOL2 SDF SMILES Flexibase

22666074

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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)	3.11	5.47	-12.72	1	6	0	62	421.538	7	↓ MOL2 SDF SMILES Flexibase

22666079

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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)	3.11	5.73	-12.95	1	6	0	62	421.538	7	↓ MOL2 SDF SMILES Flexibase

24985957

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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)	3.62	5.34	-13.56	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	7.43	-47.9	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

24985961

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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)	3.62	6.18	-10.57	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	7.51	-44.89	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

24985965

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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)	3.62	5.23	-12.11	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	7.6	-44.54	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

24985969

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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)	3.62	5.16	-10.88	1	5	0	59	388.533	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	7.17	-46.43	2	5	1	60	389.541	6	↓ MOL2 SDF SMILES Flexibase

60321284

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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	4.96	-10.56	1	5	0	59	457.365	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.88	-46.27	2	5	1	60	458.373	6	↓ MOL2 SDF SMILES Flexibase

60321286

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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	4.94	-8.96	1	5	0	59	457.365	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.86	-43.72	2	5	1	60	458.373	6	↓ MOL2 SDF SMILES Flexibase

60321462

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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)	3.50	4.35	-12.33	1	5	0	59	461.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	6.28	-49.65	2	5	1	60	462.336	6	↓ MOL2 SDF SMILES Flexibase

60321464

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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)	3.50	4.34	-9.86	1	5	0	59	461.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	6.27	-46.27	2	5	1	60	462.336	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45263
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 = 45263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45263&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": "45263"        

    });
</script>

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