ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016915

Analogs

35016917

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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)	4.00	8.36	-34.94	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.15	-2.71	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

35016917

Analogs

35016915

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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)	4.00	8.35	-33.46	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.92	-3.1	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

35017182

Analogs

35017183

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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)	4.38	8.91	-32.87	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	8	-2.48	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

35017183

Analogs

35017182

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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)	4.38	8.93	-34.65	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	7.69	-3.92	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

35017245

Analogs

35017247

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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)	4.22	9.18	-33.28	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.27	-2.71	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

35017247

Analogs

35017245

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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)	4.22	9.19	-34.8	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.97	-3.97	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

35017333

Analogs

35017335
44257348
44257352

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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)	4.74	8.97	-37.01	2	1	1	17	331.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	7.76	-2.71	1	1	0	12	330.316	5	↓ MOL2 SDF SMILES Flexibase

35017335

Analogs

44257348
44257352
35017333

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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)	4.74	8.96	-36.66	2	1	1	17	331.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	7.53	-3.3	1	1	0	12	330.316	5	↓ MOL2 SDF SMILES Flexibase

35017378

Analogs

35017379
38002180
38002181
38002182
38002183

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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)	4.93	9.09	-38.95	2	1	1	17	331.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	7.79	-2.65	1	1	0	12	330.316	5	↓ MOL2 SDF SMILES Flexibase

35017379

Analogs

38002180
38002181
38002182
38002183
38002897

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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)	4.93	9.08	-37.07	2	1	1	17	331.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	7.68	-3.13	1	1	0	12	330.316	5	↓ MOL2 SDF SMILES Flexibase

35253600

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)	4.86	8.27	-44.89	2	1	1	17	293.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	7.05	-3.18	1	1	0	12	292.256	4	↓ MOL2 SDF SMILES Flexibase

35253602

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)	4.86	8.27	-45.25	2	1	1	17	293.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	7.08	-3.61	1	1	0	12	292.256	4	↓ MOL2 SDF SMILES Flexibase

35253640

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)	4.28	8.47	-40.4	2	1	1	17	272.846	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.28	-4.06	1	1	0	12	271.838	4	↓ MOL2 SDF SMILES Flexibase

35253642

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)	4.28	8.48	-40.73	2	1	1	17	272.846	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.26	-3.54	1	1	0	12	271.838	4	↓ MOL2 SDF SMILES Flexibase

35253650

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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)	4.43	8.2	-40.23	2	1	1	17	272.846	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.01	-4.06	1	1	0	12	271.838	4	↓ MOL2 SDF SMILES Flexibase

35253652

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)	4.43	8.2	-40.59	2	1	1	17	272.846	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	6.99	-3.39	1	1	0	12	271.838	4	↓ MOL2 SDF SMILES Flexibase

35253694

Analogs

43253686
43253688
43253689
43253690

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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)	4.79	8.25	-43.75	2	1	1	17	337.715	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	7.04	-3.28	1	1	0	12	336.707	4	↓ MOL2 SDF SMILES Flexibase

35253696

Analogs

43253686
43253688
43253689
43253690

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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)	4.79	8.25	-43.84	2	1	1	17	337.715	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	7.06	-3.85	1	1	0	12	336.707	4	↓ MOL2 SDF SMILES Flexibase

37072446

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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)	5.06	8.58	-29.92	2	1	1	17	280.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	8.92	-2.26	1	1	0	12	279.474	6	↓ MOL2 SDF SMILES Flexibase

37072447

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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)	5.06	9.69	-28.15	2	1	1	17	280.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	9.01	-1.97	1	1	0	12	279.474	6	↓ MOL2 SDF SMILES Flexibase

37072448

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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)	5.06	9.76	-27.93	2	1	1	17	280.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	8.53	-2.23	1	1	0	12	279.474	6	↓ MOL2 SDF SMILES Flexibase

37072449

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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)	5.06	8.92	-30.39	2	1	1	17	280.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	8.4	-3.23	1	1	0	12	279.474	6	↓ MOL2 SDF SMILES Flexibase

37072610

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)	5.36	9.27	-36.07	2	1	1	17	300.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	8.24	-3.04	1	1	0	12	299.892	5	↓ MOL2 SDF SMILES Flexibase

37072611

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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)	5.36	9.64	-32.94	2	1	1	17	300.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	8.86	-2.1	1	1	0	12	299.892	5	↓ MOL2 SDF SMILES Flexibase

37072612

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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)	5.36	9.36	-34.74	2	1	1	17	300.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	8.26	-3.71	1	1	0	12	299.892	5	↓ MOL2 SDF SMILES Flexibase

37072613

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)	5.36	9.37	-34.92	2	1	1	17	300.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	8.75	-2.37	1	1	0	12	299.892	5	↓ MOL2 SDF SMILES Flexibase

37072666

Analogs

41204323
41204325
41204327
41204329

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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)	4.78	9.43	-31.62	2	1	1	17	280.482	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.84	-2.62	1	1	0	12	279.474	5	↓ MOL2 SDF SMILES Flexibase

37072667

Analogs

41204323
41204325
41204327
41204329

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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)	4.78	9.73	-30.23	2	1	1	17	280.482	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.96	-2.67	1	1	0	12	279.474	5	↓ MOL2 SDF SMILES Flexibase

37072668

Analogs

41204323
41204325
41204327
41204329

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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)	4.78	9.69	-30.28	2	1	1	17	280.482	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.64	-3.73	1	1	0	12	279.474	5	↓ MOL2 SDF SMILES Flexibase

37072669

Analogs

41204323
41204325
41204327
41204329

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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)	4.78	9.39	-31.68	2	1	1	17	280.482	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.49	-2.84	1	1	0	12	279.474	5	↓ MOL2 SDF SMILES Flexibase

37072718

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)	4.56	8.74	-31.7	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	7.66	-2.65	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37072719

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)	4.56	8.73	-31.93	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.13	-2.45	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37072720

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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)	4.56	9	-30.18	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	7.81	-3.4	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37072721

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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)	4.56	8.65	-32.5	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8	-2.41	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37076277

Analogs

48412129
48412130
48442963
48442965
20664974

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)	3.76	9.14	-28.59	2	3	1	43	310.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.18	-4.24	1	3	0	38	309.456	8	↓ MOL2 SDF SMILES Flexibase

37076278

Analogs

48412129
48412130
48442963
48442965
20664974

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)	3.76	9.02	-29.34	2	3	1	43	310.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	7.98	-4.44	1	3	0	38	309.456	8	↓ MOL2 SDF SMILES Flexibase

37076279

Analogs

48412129
48412130
48442963
48442965
20664974

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)	3.76	9.05	-29.36	2	3	1	43	310.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.23	-4.36	1	3	0	38	309.456	8	↓ MOL2 SDF SMILES Flexibase

37076280

Analogs

48412129
48412130
48442963
48442965
20664974

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)	3.76	9.17	-28.66	2	3	1	43	310.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.22	-5.25	1	3	0	38	309.456	8	↓ MOL2 SDF SMILES Flexibase

37076293

Analogs

48442963
48442965
20664974
20664976

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)	2.92	8.74	-32.38	2	3	1	43	296.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.54	-5.62	1	3	0	38	295.429	7	↓ MOL2 SDF SMILES Flexibase

37076294

Analogs

48442963
48442965
20664974
20664976

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)	2.92	8.73	-32.37	2	3	1	43	296.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.76	-6.64	1	3	0	38	295.429	7	↓ MOL2 SDF SMILES Flexibase

37076299

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)	3.50	8.53	-35.71	2	3	1	43	316.855	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.55	-5.05	1	3	0	38	315.847	7	↓ MOL2 SDF SMILES Flexibase

37076300

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)	3.50	8.53	-35.85	2	3	1	43	316.855	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.33	-4.71	1	3	0	38	315.847	7	↓ MOL2 SDF SMILES Flexibase

37076404

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)	2.70	7.9	-32.48	2	3	1	43	282.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.92	-5.92	1	3	0	38	281.402	7	↓ MOL2 SDF SMILES Flexibase

37076405

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)	2.70	7.9	-32.58	2	3	1	43	282.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.71	-5.43	1	3	0	38	281.402	7	↓ MOL2 SDF SMILES Flexibase

37076418

Analogs

22502366
22502373

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)	3.08	8.48	-31.94	2	3	1	43	296.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	7.26	-5.17	1	3	0	38	295.429	7	↓ MOL2 SDF SMILES Flexibase

37076419

Analogs

22502366
22502373

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)	3.08	8.4	-31.82	2	3	1	43	296.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	7.49	-6.56	1	3	0	38	295.429	7	↓ MOL2 SDF SMILES Flexibase

37076468

Analogs

38002941
38002942
38002943
38002944
38002983

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	3.63	8.63	-35.81	2	3	1	43	361.306	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.65	-5.09	1	3	0	38	360.298	7	↓ MOL2 SDF SMILES Flexibase

37076469

Analogs

38002941
38002942
38002943
38002944
38002983

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	3.63	8.63	-35.94	2	3	1	43	361.306	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.44	-4.73	1	3	0	38	360.298	7	↓ MOL2 SDF SMILES Flexibase

37076472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	4.06	8.97	-32.88	2	3	1	43	330.882	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	7.85	-4.59	1	3	0	38	329.874	7	↓ MOL2 SDF SMILES Flexibase

37076473

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)	4.06	9.03	-32.2	2	3	1	43	330.882	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	7.93	-4.56	1	3	0	38	329.874	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14851
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 = 14851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14851&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": "14851"        

    });
</script>

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