ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6878906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	0.21	-10.96	1	7	0	88	431.901	5	↓ MOL2 SDF SMILES Flexibase

6878910

Analogs

34870664

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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)	3.58	8.14	-10.94	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase

33446096

Analogs

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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)	4.63	9.92	-10.94	1	5	0	62	493.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	10.73	-38.2	2	5	1	61	494.378	4	↓ MOL2 SDF SMILES Flexibase

33446097

Analogs

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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)	4.63	10.01	-10.89	1	5	0	62	493.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	10.82	-35.04	2	5	1	61	494.378	4	↓ MOL2 SDF SMILES Flexibase

35252688

Analogs

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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)	4.44	8.77	-11.91	1	6	0	71	452.363	5	↓ MOL2 SDF SMILES Flexibase

35252691

Analogs

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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)	4.44	8.86	-11.45	1	6	0	71	452.363	5	↓ MOL2 SDF SMILES Flexibase

12401467

Analogs

8867297

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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)	5.18	9.98	-12.66	1	7	0	80	511.978	8	↓ MOL2 SDF SMILES Flexibase

13423873

Analogs

33695599
12585398
12585405

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Popular Name: methyl methyl

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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	8.14	-13.85	1	8	0	97	427.482	6	↓ MOL2 SDF SMILES Flexibase

13423874

Analogs

33695599
12585398
12585405

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Popular Name: methyl methyl

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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	8.13	-14.67	1	8	0	97	427.482	6	↓ MOL2 SDF SMILES Flexibase

13423875

Analogs

6500789
6500821
6594531

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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)	2.79	6.93	-13.56	1	7	0	80	399.472	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	6.32	-14.42	1	7	0	80	399.472	5	↓ MOL2 SDF SMILES Flexibase

13423876

Analogs

33691667
33691668
33769597
33769598
33777990

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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)	3.37	8.75	-13.04	1	5	0	62	373.865	3	↓ MOL2 SDF SMILES Flexibase

13423877

Analogs

33691667
33691668
33777990
33777991
34857718

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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)	3.37	8.74	-11.74	1	5	0	62	373.865	3	↓ MOL2 SDF SMILES Flexibase

13423878

Analogs

33693029
33693031
4572990
12631885

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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)	2.89	8.85	-12.72	1	7	0	88	397.456	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.89	8.3	-13.39	1	7	0	88	397.456	5	↓ MOL2 SDF SMILES Flexibase

13423879

Analogs

33693029
33693031
4572990
12631885

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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)	2.89	8.84	-13.58	1	7	0	88	397.456	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.89	8.22	-13.46	1	7	0	88	397.456	5	↓ MOL2 SDF SMILES Flexibase

13423880

Analogs

9122344

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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	9.78	-12.39	1	7	0	88	411.483	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.27	9.25	-13.23	1	7	0	88	411.483	6	↓ MOL2 SDF SMILES Flexibase

13423881

Analogs

9122344

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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	9.78	-13.33	1	7	0	88	411.483	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.27	9.16	-13.22	1	7	0	88	411.483	6	↓ MOL2 SDF SMILES Flexibase

13423882

Analogs

33686007
33693168
33693170
33701670
33701672

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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)	3.53	8.85	-10.81	1	5	0	62	418.316	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.53	8.22	-10.27	1	5	0	62	418.316	3	↓ MOL2 SDF SMILES Flexibase

13423883

Analogs

33686007
33693168
33693170
33701670
33701672

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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)	3.53	8.86	-9.4	1	5	0	62	418.316	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.53	8.29	-10.13	1	5	0	62	418.316	3	↓ MOL2 SDF SMILES Flexibase

13423884

Analogs

33775299
33775300
6500789
6500821
6594531

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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	7.58	-14	1	6	0	71	369.446	4	↓ MOL2 SDF SMILES Flexibase

13423885

Analogs

33775299
33775300
6594531
6594537

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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	7.63	-12.61	1	6	0	71	369.446	4	↓ MOL2 SDF SMILES Flexibase

13423886

Analogs

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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)	2.79	8.85	-55.01	1	7	-1	102	400.411	4	↓ MOL2 SDF SMILES Flexibase

13423887

Analogs

33711408
33711410

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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	9.4	-55.74	1	7	-1	102	461.317	4	↓ MOL2 SDF SMILES Flexibase

13423888

Analogs

33711408
33711410

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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	9.4	-54.42	1	7	-1	102	461.317	4	↓ MOL2 SDF SMILES Flexibase

13423889

Analogs

33730269
33730270
9058999

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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)	3.31	9.3	-54.61	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase

13423890

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	2.66	7.52	-57.63	1	8	-1	111	412.447	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.66	8.07	-55.8	1	8	-1	111	412.447	5	↓ MOL2 SDF SMILES Flexibase

13423891

Analogs

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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)	2.66	8.06	-57.62	1	8	-1	111	412.447	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.66	7.44	-57.72	1	8	-1	111	412.447	5	↓ MOL2 SDF SMILES Flexibase

13423892

Analogs

33677917
33677918
34888292
34888293

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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)	3.28	9.28	-56.2	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.28	8.67	-56	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase

13423893

Analogs

33677917
33677918
34888292
34888293

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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)	3.28	9.29	-54.27	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.28	8.73	-56	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase

13423894

Analogs

33695489
33695490
6349424

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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)	2.77	8.84	-56.72	1	7	-1	102	400.411	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.77	8.21	-56.58	1	7	-1	102	400.411	4	↓ MOL2 SDF SMILES Flexibase

13423895

Analogs

33677917
33677918
34888292
34888293

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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)	3.68	9.88	-55.66	1	7	-1	102	430.893	4	↓ MOL2 SDF SMILES Flexibase

13423896

Analogs

34888292
34888293

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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)	3.68	9.88	-55.91	1	7	-1	102	430.893	4	↓ MOL2 SDF SMILES Flexibase

13423897

Analogs

33682308
33682309
33773427
33773428
34864134

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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)	2.66	8.08	-63.23	1	8	-1	111	412.447	5	↓ MOL2 SDF SMILES Flexibase

13423898

Analogs

33686057

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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)	3.42	9.42	-63.16	1	7	-1	102	461.317	4	↓ MOL2 SDF SMILES Flexibase

13423899

Analogs

33686057

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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)	3.42	9.43	-61.11	1	7	-1	102	461.317	4	↓ MOL2 SDF SMILES Flexibase

13423900

Analogs

33682308
33682309
33694836
34864134
34864135

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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)	3.26	9.31	-63.64	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase

13423901

Analogs

33682308
33682309
34864134
34864135
12469965

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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)	3.26	9.31	-61.22	1	7	-1	102	416.866	4	↓ MOL2 SDF SMILES Flexibase

13423902

Analogs

6349424
4592193

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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)	2.75	8.86	-64.12	1	7	-1	102	400.411	4	↓ MOL2 SDF SMILES Flexibase

13423903

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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)	3.58	8.13	-12.2	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase

13423904

Analogs

33680724
33680725
33706638
33706639

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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)	3.56	8.15	-11.54	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.56	7.59	-12.38	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase

13423905

Analogs

33680724
33680725
33706638
33706639

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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)	3.56	8.14	-13.71	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.56	7.52	-12.87	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase

13423906

Analogs

33680724
33680725
34870664

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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)	3.56	8.14	-12.22	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase

13423907

Analogs

33680724
33680725
34870664

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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)	3.56	8.13	-13.52	1	6	0	71	448.342	4	↓ MOL2 SDF SMILES Flexibase

13423908

Analogs

34890830
34890831

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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)	3.45	8.03	-11.03	1	6	0	71	403.891	4	↓ MOL2 SDF SMILES Flexibase

13423909

Analogs

34890830
34890831

Draw Identity 99% 90% 80% 70%

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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)	3.45	8.03	-12.21	1	6	0	71	403.891	4	↓ MOL2 SDF SMILES Flexibase

13423910

Analogs

33670700
33670701
33698747
33786179
33786180

Draw Identity 99% 90% 80% 70%

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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)	3.41	8.16	-10.12	1	6	0	71	403.891	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.41	7.53	-9.75	1	6	0	71	403.891	4	↓ MOL2 SDF SMILES Flexibase

13423911

Analogs

33670700
33670701
33698747
33786179
33786180

Draw Identity 99% 90% 80% 70%

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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)	3.41	8.16	-9.4	1	6	0	71	403.891	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.41	7.62	-9.88	1	6	0	71	403.891	4	↓ MOL2 SDF SMILES Flexibase

13423912

Analogs

33696065
33696067
4471353

Draw Identity 99% 90% 80% 70%

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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)	2.87	7.71	-10.15	1	6	0	71	387.436	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.87	7.16	-11.07	1	6	0	71	387.436	4	↓ MOL2 SDF SMILES Flexibase

13423913

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.98	9.95	-11.6	1	6	0	71	411.527	5	↓ MOL2 SDF SMILES Flexibase

13423914

Analogs

33707457
33707458
33774628
33774629

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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)	3.86	8.62	-10.77	1	6	0	71	495.342	4	↓ MOL2 SDF SMILES Flexibase

13423915

Analogs

33707457
33707458
33774628
33774629

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.86	8.61	-11.98	1	6	0	71	495.342	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4772
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 = 4772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4772&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": "4772"        

    });
</script>

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