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ZINC Item

Suppliers, Protomers, & Similar Substances

66123129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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	7.53	-11.96	2	10	0	121	482.537	6	↓ MOL2 SDF SMILES Flexibase

66123873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	2.93	11.44	-17.52	0	11	0	124	539.566	8	↓ MOL2 SDF SMILES Flexibase

66123925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.30	15.97	-23.14	0	10	0	115	585.638	9	↓ MOL2 SDF SMILES Flexibase

66123926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.30	16.22	-23.48	0	10	0	115	585.638	9	↓ MOL2 SDF SMILES Flexibase

66123928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.30	15.27	-15.35	0	10	0	115	585.638	9	↓ MOL2 SDF SMILES Flexibase

66123929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.30	15.38	-12.37	0	10	0	115	585.638	9	↓ MOL2 SDF SMILES Flexibase

66124419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: but-3-ynyl but-3-ynyl

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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)	3.12	14.07	-18.37	0	11	0	124	521.526	11	↓ MOL2 SDF SMILES Flexibase

66124422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: but-3-ynyl but-3-ynyl

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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)	3.12	14.22	-18.88	0	11	0	124	521.526	11	↓ MOL2 SDF SMILES Flexibase

66124424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: but-3-ynyl but-3-ynyl

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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)	3.12	12.91	-14.02	0	11	0	124	521.526	11	↓ MOL2 SDF SMILES Flexibase

66128495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	2.94	9.46	-17.03	1	12	0	136	579.404	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	7.32	-55.46	0	12	-1	142	578.396	10	↓ MOL2 SDF SMILES Flexibase

66128576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	13.92	-19.42	0	11	0	128	521.526	7	↓ MOL2 SDF SMILES Flexibase

66128577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	12.47	-14.28	0	11	0	128	521.526	7	↓ MOL2 SDF SMILES Flexibase

66128579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	12.1	-21.4	0	11	0	128	521.526	7	↓ MOL2 SDF SMILES Flexibase

66129187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	3.72	9.25	-12.35	2	10	0	121	558.513	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.61	-44.82	1	10	-1	127	557.505	8	↓ MOL2 SDF SMILES Flexibase

66136243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	10.95	-21.77	1	12	0	136	514.535	9	↓ MOL2 SDF SMILES Flexibase

66136244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	9.47	-16.18	1	12	0	136	514.535	9	↓ MOL2 SDF SMILES Flexibase

66136245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	9.32	-16.71	1	12	0	136	514.535	9	↓ MOL2 SDF SMILES Flexibase

66136254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	11.23	-20.97	1	12	0	136	528.562	8	↓ MOL2 SDF SMILES Flexibase

66136255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	9.74	-15.59	1	12	0	136	528.562	8	↓ MOL2 SDF SMILES Flexibase

66136256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	9.75	-16.45	1	12	0	136	528.562	8	↓ MOL2 SDF SMILES Flexibase

66136296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	14.77	-17.13	0	10	0	115	509.559	10	↓ MOL2 SDF SMILES Flexibase

66136297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	13.7	-12.33	0	10	0	115	509.559	10	↓ MOL2 SDF SMILES Flexibase

66136298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	13.12	-14.22	0	10	0	115	509.559	10	↓ MOL2 SDF SMILES Flexibase

66136389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.21	14.91	-17.01	1	11	0	127	558.591	10	↓ MOL2 SDF SMILES Flexibase

66136390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.21	15.04	-17.36	1	11	0	127	558.591	10	↓ MOL2 SDF SMILES Flexibase

66136391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.21	13.39	-14.91	1	11	0	127	558.591	10	↓ MOL2 SDF SMILES Flexibase

66136392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	4.21	13.33	-11.68	1	11	0	127	558.591	10	↓ MOL2 SDF SMILES Flexibase

66136460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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	11.62	-14.16	1	11	0	127	510.547	7	↓ MOL2 SDF SMILES Flexibase

66136517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	2.32	5.91	-12.14	2	10	0	121	454.483	7	↓ MOL2 SDF SMILES Flexibase

66138518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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	8.05	-12.08	2	10	0	121	496.564	6	↓ MOL2 SDF SMILES Flexibase

66148814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: but-3-ynyl but-3-ynyl

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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)	2.23	10.74	-24.04	1	11	0	133	481.461	9	↓ MOL2 SDF SMILES Flexibase

66148816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: but-3-ynyl but-3-ynyl

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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)	2.23	10.88	-22.18	1	11	0	133	481.461	9	↓ MOL2 SDF SMILES Flexibase

66148819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: but-3-ynyl but-3-ynyl

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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)	2.23	9.82	-15.18	1	11	0	133	481.461	9	↓ MOL2 SDF SMILES Flexibase

66156337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	3.19	11.61	-25.13	2	11	0	136	522.489	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	9.57	-66.1	1	11	-1	142	521.481	8	↓ MOL2 SDF SMILES Flexibase

66156340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	3.19	11.77	-22.67	2	11	0	136	522.489	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	9.79	-65.79	1	11	-1	142	521.481	8	↓ MOL2 SDF SMILES Flexibase

66156342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	3.19	10.53	-17.83	2	11	0	136	522.489	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	8.88	-61.74	1	11	-1	142	521.481	8	↓ MOL2 SDF SMILES Flexibase

66156344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	3.19	10.39	-15.11	2	11	0	136	522.489	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	8.84	-58.25	1	11	-1	142	521.481	8	↓ MOL2 SDF SMILES Flexibase

66156901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	3.85	14.7	-13.26	1	9	0	109	531.609	9	↓ MOL2 SDF SMILES Flexibase

66156905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	3.85	13.59	-10.17	1	9	0	109	531.609	9	↓ MOL2 SDF SMILES Flexibase

66156907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	3.85	12.09	-10.96	1	9	0	109	531.609	9	↓ MOL2 SDF SMILES Flexibase

66157105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	1.95	13.17	-22.02	0	12	0	137	551.552	8	↓ MOL2 SDF SMILES Flexibase

66157107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	1.95	11.76	-16.9	0	12	0	137	551.552	8	↓ MOL2 SDF SMILES Flexibase

66157109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	1.95	11.39	-22.39	0	12	0	137	551.552	8	↓ MOL2 SDF SMILES Flexibase

66157239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	1.06	8.83	-26.8	1	14	0	156	541.517	7	↓ MOL2 SDF SMILES Flexibase

66157291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	3.05	11.68	-19.26	1	11	0	127	484.509	8	↓ MOL2 SDF SMILES Flexibase

66157294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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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)	3.05	10.2	-13.76	1	11	0	127	484.509	8	↓ MOL2 SDF SMILES Flexibase

66157295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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)	3.05	10.03	-15.44	1	11	0	127	484.509	8	↓ MOL2 SDF SMILES Flexibase

66167094

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)	3.70	14.06	-15.27	0	9	0	108	514.46	5	↓ MOL2 SDF SMILES Flexibase

66167095

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)	3.70	12.96	-10.99	0	9	0	108	514.46	5	↓ MOL2 SDF SMILES Flexibase

66167146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl trimethyl

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)	2.29	10.54	-18.83	0	12	0	137	523.498	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471443
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 = 471443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471443&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": "471443"        

    });
</script>

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