ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36103344

Analogs

37820616
37820621
37820622
37833335
37833346

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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)	0.35	3.12	-9.48	0	4	0	33	226.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	5.05	-47.08	1	4	1	34	227.328	2	↓ MOL2 SDF SMILES Flexibase

36103347

Analogs

37820616
37820617
37820618
37820620
37820621

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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)	1.19	3.89	-9.08	0	4	0	33	240.347	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	5.88	-45.07	1	4	1	34	241.355	3	↓ MOL2 SDF SMILES Flexibase

36103349

Analogs

37820616
37820617
37820618
37820619
37820621

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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)	1.75	4.66	-8.86	0	4	0	33	254.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.65	-45.02	1	4	1	34	255.382	4	↓ MOL2 SDF SMILES Flexibase

36103352

Analogs

37820616
37820620
37820621
37820622
37820637

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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)	1.44	4.39	-8.82	0	4	0	33	254.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.39	-45.46	1	4	1	34	255.382	3	↓ MOL2 SDF SMILES Flexibase

36103366

Analogs

37820616
37820620
37820621
37820622
37820637

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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)	2.02	4.54	-9.14	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.54	-45.89	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase

36103499

Analogs

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Popular Name: ethyl ethyl

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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)	1.44	3.87	-7.53	0	5	0	42	256.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	5.88	-44.99	1	5	1	43	257.354	4	↓ MOL2 SDF SMILES Flexibase

36103535

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)	0.37	0.72	-11.06	0	5	0	50	262.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	2.71	-45.93	1	5	1	51	263.383	3	↓ MOL2 SDF SMILES Flexibase

36103538

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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)	0.74	1.61	-10.72	0	5	0	50	276.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.61	-46.04	1	5	1	51	277.41	4	↓ MOL2 SDF SMILES Flexibase

36103541

Analogs

37838115
37842811
32158193

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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)	1.25	2.42	-10.64	0	5	0	50	290.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.41	-46.03	1	5	1	51	291.437	5	↓ MOL2 SDF SMILES Flexibase

54714814

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)	1.66	4.95	-7.31	0	4	0	33	288.819	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.95	-44.88	1	4	1	34	289.827	4	↓ MOL2 SDF SMILES Flexibase

54714815

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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)	1.66	4.99	-7.24	0	4	0	33	288.819	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.91	-46.22	1	4	1	34	289.827	4	↓ MOL2 SDF SMILES Flexibase

61296153

Analogs

43605300

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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)	0.39	3.95	-45.29	2	5	1	49	284.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	5.95	-92.32	3	5	2	51	285.432	6	↓ MOL2 SDF SMILES Flexibase

61296155

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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)	1.28	3.76	-36.7	2	5	1	49	298.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.86	-6.89	1	5	0	45	297.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.75	-86.67	3	5	2	51	299.459	5	↓ MOL2 SDF SMILES Flexibase

61317563

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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)	0.91	2.91	-37.92	2	5	1	49	284.424	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.02	-7.2	1	5	0	45	283.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.91	-87.16	3	5	2	51	285.432	4	↓ MOL2 SDF SMILES Flexibase

61491313

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)	1.92	5.13	-8.07	0	4	0	33	333.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.12	-45.03	1	4	1	34	334.278	4	↓ MOL2 SDF SMILES Flexibase

61491315

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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	5.14	-7.58	0	4	0	33	333.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.13	-46.31	1	4	1	34	334.278	4	↓ MOL2 SDF SMILES Flexibase

68910798

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)	1.33	5.21	-16.42	0	6	0	74	357.52	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.21	-52.6	1	6	1	75	358.528	7	↓ MOL2 SDF SMILES Flexibase

68910801

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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)	1.33	5.53	-15.57	0	6	0	74	357.52	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.13	-55.26	1	6	1	75	358.528	7	↓ MOL2 SDF SMILES Flexibase

68910825

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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)	1.33	5.53	-15.58	0	6	0	74	357.52	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.14	-55.25	1	6	1	75	358.528	7	↓ MOL2 SDF SMILES Flexibase

62841609

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)	0.64	2.2	-40.17	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	3.9	-93.8	3	3	2	30	200.326	2	↓ MOL2 SDF SMILES Flexibase

62841615

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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	3.67	-40.79	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.58	-97.01	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841616

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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	3.97	-40.62	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.54	-96.36	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841617

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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	3.96	-40.62	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.55	-96.43	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841621

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)	1.00	2.93	-40.74	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.84	-96.04	3	3	2	30	214.353	2	↓ MOL2 SDF SMILES Flexibase

62841622

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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)	1.00	3.02	-40.41	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.78	-96.42	3	3	2	30	214.353	2	↓ MOL2 SDF SMILES Flexibase

62841704

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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)	0.97	2.93	-39.81	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.6	-93.81	3	3	2	30	214.353	2	↓ MOL2 SDF SMILES Flexibase

62841705

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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)	0.97	2.81	-40.09	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.55	-94.05	3	3	2	30	214.353	2	↓ MOL2 SDF SMILES Flexibase

62841706

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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)	1.33	3.41	-40.15	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	5.15	-95.8	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841707

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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)	1.33	3.61	-40.32	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	5.36	-94.64	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841708

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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)	1.51	3.77	-40.71	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.66	-96.83	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

62841709

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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)	1.51	3.82	-40.42	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.62	-97.51	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

62841725

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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)	1.45	3.92	-40.8	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.39	-96.69	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841727

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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)	1.51	3.41	-39.97	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.19	-94.47	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

62841728

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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)	1.51	3.57	-39.88	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.25	-94.87	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

62841792

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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)	1.87	4.43	-40.44	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.89	-95.59	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62841793

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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)	1.87	4.32	-40.29	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.01	-95.76	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62841794

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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)	1.87	4.16	-40.23	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.94	-95.33	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62841795

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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)	1.87	4.61	-40.17	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.97	-95.29	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62841798

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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)	1.45	3.3	-39.45	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.91	-93.33	3	3	2	30	228.38	2	↓ MOL2 SDF SMILES Flexibase

62841916

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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)	1.81	4.61	-40.67	2	3	1	29	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	6.13	-97.75	3	3	2	30	242.407	2	↓ MOL2 SDF SMILES Flexibase

62841917

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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)	1.81	4.66	-40.57	2	3	1	29	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	6.17	-97.24	3	3	2	30	242.407	2	↓ MOL2 SDF SMILES Flexibase

62850516

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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)	0.98	2.66	-40.58	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	4.48	-101.77	3	3	2	30	214.353	3	↓ MOL2 SDF SMILES Flexibase

62850517

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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)	1.53	3.42	-41.01	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.25	-103.28	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

62850528

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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)	1.70	4.45	-40.93	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	5.98	-103.8	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62850529

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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)	1.70	4.45	-40.96	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	5.94	-103.19	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62850530

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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)	1.70	6.03	-40.78	2	3	1	29	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	6.01	-97.17	3	3	2	30	242.407	3	↓ MOL2 SDF SMILES Flexibase

62850531

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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)	2.26	4.89	-41.76	2	3	1	29	255.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.77	-100.22	3	3	2	30	256.434	4	↓ MOL2 SDF SMILES Flexibase

62850532

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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)	2.26	6.64	-41.08	2	3	1	29	255.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.77	-98.99	3	3	2	30	256.434	4	↓ MOL2 SDF SMILES Flexibase

62850533

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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)	2.26	5.21	-41.53	2	3	1	29	255.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.76	-106.38	3	3	2	30	256.434	4	↓ MOL2 SDF SMILES Flexibase

62850540

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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)	1.34	3.42	-40.75	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	5.28	-105.05	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48222
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 = 48222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48222&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": "48222"        

    });
</script>

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