ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

370

Analogs

393812
393813
393814

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Popular Name: Homosalate Homosalate

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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)	4.70	8.26	-7.56	1	3	0	47	262.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	9.26	-52.08	0	3	-1	49	261.341	3	↓ MOL2 SDF SMILES Flexibase

447

Analogs

56987
487773
1162003
3874044
3874045

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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)	5.38	9.13	-4.51	2	3	0	52	275.392	4	↓ MOL2 SDF SMILES Flexibase

48632085

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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)	3.20	6.74	-53.03	3	3	1	54	234.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.33	-5.57	2	3	0	52	233.311	4	↓ MOL2 SDF SMILES Flexibase

48632095

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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	7.74	-5.29	1	3	0	38	233.311	4	↓ MOL2 SDF SMILES Flexibase

48632098

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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	7.5	-7.37	2	6	0	98	264.281	4	↓ MOL2 SDF SMILES Flexibase

48632116

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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)	4.03	7.55	-4.9	2	3	0	52	233.311	3	↓ MOL2 SDF SMILES Flexibase

48632133

Analogs

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Popular Name: cyclohexyl cyclohexyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	6.85	-3.76	2	3	0	52	237.274	3	↓ MOL2 SDF SMILES Flexibase

48632158

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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)	3.23	6.73	-8.57	2	3	0	52	237.274	3	↓ MOL2 SDF SMILES Flexibase

48632169

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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)	3.00	7.52	-52.81	3	3	1	54	248.346	5	↓ MOL2 SDF SMILES Flexibase

48632180

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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)	3.24	4.99	-8.3	2	4	0	59	263.337	6	↓ MOL2 SDF SMILES Flexibase

48632192

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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)	3.17	6.73	-48.46	3	3	1	54	234.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.32	-6.91	2	3	0	52	233.311	4	↓ MOL2 SDF SMILES Flexibase

48633003

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)	2.97	7.35	-52.66	3	3	1	54	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	6.95	-5.61	2	3	0	52	247.338	4	↓ MOL2 SDF SMILES Flexibase

48633015

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)	3.34	8.11	-7.21	2	6	0	98	278.308	4	↓ MOL2 SDF SMILES Flexibase

48633053

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)	3.54	7.46	-3.57	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633076

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)	3.00	7.34	-8.61	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633088

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)	2.77	8.13	-52.45	3	3	1	54	262.373	5	↓ MOL2 SDF SMILES Flexibase

48633109

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)	3.01	5.6	-7.96	2	4	0	59	277.364	6	↓ MOL2 SDF SMILES Flexibase

48633121

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)	2.98	4.46	-8.11	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase

48633135

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)	2.95	7.34	-48	3	3	1	54	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	6.94	-6.65	2	3	0	52	247.338	4	↓ MOL2 SDF SMILES Flexibase

48633157

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)	3.69	8.17	-6.31	2	3	0	52	301.308	4	↓ MOL2 SDF SMILES Flexibase

48633161

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)	3.44	7.38	-52.61	3	3	1	54	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.97	-5.41	2	3	0	52	247.338	4	↓ MOL2 SDF SMILES Flexibase

48633163

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)	3.44	7.36	-52.92	3	3	1	54	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.95	-5.57	2	3	0	52	247.338	4	↓ MOL2 SDF SMILES Flexibase

48633165

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)	3.44	7.36	-52.93	3	3	1	54	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.95	-5.56	2	3	0	52	247.338	4	↓ MOL2 SDF SMILES Flexibase

48633167

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)	3.44	7.38	-52.63	3	3	1	54	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.97	-5.36	2	3	0	52	247.338	4	↓ MOL2 SDF SMILES Flexibase

48633211

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)	3.81	8.13	-7.17	2	6	0	98	278.308	4	↓ MOL2 SDF SMILES Flexibase

48633213

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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)	3.81	8.12	-7.25	2	6	0	98	278.308	4	↓ MOL2 SDF SMILES Flexibase

48633215

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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)	3.81	8.12	-7.28	2	6	0	98	278.308	4	↓ MOL2 SDF SMILES Flexibase

48633217

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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)	3.81	8.13	-7.2	2	6	0	98	278.308	4	↓ MOL2 SDF SMILES Flexibase

48633219

Analogs

41580915
41580917
41580919

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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)	4.11	7.97	-6.21	2	3	0	52	247.338	3	↓ MOL2 SDF SMILES Flexibase

48633221

Analogs

41580915
41580917
41580919

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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)	4.11	7.95	-6.39	2	3	0	52	247.338	3	↓ MOL2 SDF SMILES Flexibase

48633223

Analogs

41580915
41580917
41580919

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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)	4.11	7.95	-6.37	2	3	0	52	247.338	3	↓ MOL2 SDF SMILES Flexibase

48633225

Analogs

41580915
41580917
41580919

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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)	4.11	7.97	-6.23	2	3	0	52	247.338	3	↓ MOL2 SDF SMILES Flexibase

48633283

Analogs

41580845
41580847
41580849
41580851

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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)	3.33	5.23	-7.97	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase

48633286

Analogs

41580845
41580847
41580849
41580851

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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)	3.33	5.22	-8.15	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase

48633288

Analogs

41580845
41580847
41580849
41580851

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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)	3.33	5.22	-8.1	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase

48633290

Analogs

41580845
41580847
41580849
41580851

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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)	3.33	5.23	-7.92	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase

48633292

Analogs

41580728
41580730
41580732

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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)	3.33	5.25	-8.6	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.25	-55.14	2	4	-1	75	248.302	3	↓ MOL2 SDF SMILES Flexibase

48633294

Analogs

41580728
41580730
41580732

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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)	3.33	5.23	-8.87	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.23	-55.46	2	4	-1	75	248.302	3	↓ MOL2 SDF SMILES Flexibase

48633296

Analogs

41580728
41580730
41580732

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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)	3.33	5.23	-8.86	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.23	-55.43	2	4	-1	75	248.302	3	↓ MOL2 SDF SMILES Flexibase

48633298

Analogs

41580728
41580730
41580732

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	5.25	-8.55	3	4	0	73	249.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.25	-55.19	2	4	-1	75	248.302	3	↓ MOL2 SDF SMILES Flexibase

48633396

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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)	4.01	7.49	-3.55	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633398

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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)	4.01	7.47	-3.68	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633400

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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)	4.01	7.48	-3.68	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633402

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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)	4.01	7.49	-3.51	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633507

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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)	3.47	7.37	-8.31	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633509

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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)	3.47	7.35	-8.56	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633511

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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)	3.47	7.35	-8.61	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633513

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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)	3.47	7.37	-8.49	2	3	0	52	251.301	3	↓ MOL2 SDF SMILES Flexibase

48633539

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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)	4.41	7.86	-8.22	2	4	0	62	297.782	4	↓ MOL2 SDF SMILES Flexibase

48633541

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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)	4.41	7.84	-8.46	2	4	0	62	297.782	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 268
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 = 268 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=268&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": "268"        

    });
</script>

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