ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41585224

Analogs

41585809

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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)	4.60	8.85	-16.65	1	7	0	75	458.514	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	9.61	-46.46	0	7	-1	78	457.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	11.07	-56.56	2	7	1	77	459.522	6	↓ MOL2 SDF SMILES Flexibase

41585225

Analogs

41585810

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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)	4.82	9.92	-15.26	1	7	0	75	472.541	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	10.52	-47.48	0	7	-1	78	471.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	12.17	-56.73	2	7	1	77	473.549	6	↓ MOL2 SDF SMILES Flexibase

41585226

Analogs

41585811

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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)	4.82	8.34	-16.3	1	7	0	75	458.514	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	9.1	-47.72	0	7	-1	78	457.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	10.56	-55.91	2	7	1	77	459.522	6	↓ MOL2 SDF SMILES Flexibase

41585227

Analogs

41585229
41585812
41585814

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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)	5.04	9.43	-14.14	1	7	0	75	472.541	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	10.03	-45.24	0	7	-1	78	471.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	11.68	-56.62	2	7	1	77	473.549	6	↓ MOL2 SDF SMILES Flexibase

41585228

Analogs

41585813

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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)	4.84	8.32	-14.76	1	7	0	75	458.514	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	9.1	-43.74	0	7	-1	78	457.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	10.56	-56.02	2	7	1	77	459.522	6	↓ MOL2 SDF SMILES Flexibase

41585229

Analogs

41585812
41585814
41585227

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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	9.42	-13.86	1	7	0	75	472.541	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	10.01	-46.1	0	7	-1	78	471.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	11.66	-56	2	7	1	77	473.549	6	↓ MOL2 SDF SMILES Flexibase

41585230

Analogs

41585815

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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)	4.97	9.77	-16.56	1	7	0	75	472.541	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	10.53	-46.38	0	7	-1	78	471.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	11.99	-56.36	2	7	1	77	473.549	7	↓ MOL2 SDF SMILES Flexibase

41585231

Analogs

41585816

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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)	5.19	10.55	-16.15	1	7	0	75	486.568	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	11.32	-46.96	0	7	-1	78	485.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	12.78	-55.26	2	7	1	77	487.576	7	↓ MOL2 SDF SMILES Flexibase

41585232

Analogs

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Popular Name: propyl propyl

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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)	5.83	11.44	-15.49	1	8	0	92	514.578	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.83	13.65	-58.4	2	8	1	94	515.586	9	↓ MOL2 SDF SMILES Flexibase

41585233

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Popular Name: propyl propyl

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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)	6.06	12.23	-15.43	1	8	0	92	528.605	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.06	14.45	-56.31	2	8	1	94	529.613	9	↓ MOL2 SDF SMILES Flexibase

41585234

Analogs

41585817

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	9.71	-15.93	1	8	0	92	486.524	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.93	-58.81	2	8	1	94	487.532	7	↓ MOL2 SDF SMILES Flexibase

41585235

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	10.8	-15.29	1	8	0	92	500.551	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	13.04	-58.41	2	8	1	94	501.559	7	↓ MOL2 SDF SMILES Flexibase

41585236

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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)	5.55	9.67	-12.97	1	6	0	66	507.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	10.44	-42.84	0	6	-1	69	506.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	11.9	-57.93	2	6	1	67	508.392	5	↓ MOL2 SDF SMILES Flexibase

41585237

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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)	5.77	10.76	-12.81	1	6	0	66	521.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.77	11.36	-43.73	0	6	-1	69	520.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.77	13.01	-55.2	2	6	1	67	522.419	5	↓ MOL2 SDF SMILES Flexibase

41585361

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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)	5.25	9.46	-17.05	1	7	0	75	492.959	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	10.23	-47.44	0	7	-1	78	491.951	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	11.68	-59.29	2	7	1	77	493.967	6	↓ MOL2 SDF SMILES Flexibase

41585362

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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)	5.47	10.43	-15.69	1	7	0	75	506.986	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.47	11.03	-47.8	0	7	-1	78	505.978	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	12.68	-58.82	2	7	1	77	507.994	6	↓ MOL2 SDF SMILES Flexibase

41585363

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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)	5.47	8.85	-16.83	1	7	0	75	492.959	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.47	9.61	-47.27	0	7	-1	78	491.951	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	11.08	-57.59	2	7	1	77	493.967	6	↓ MOL2 SDF SMILES Flexibase

41585364

Analogs

41585366

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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)	5.69	9.66	-14.21	1	7	0	75	506.986	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.69	10.43	-44.23	0	7	-1	78	505.978	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	11.89	-59.79	2	7	1	77	507.994	6	↓ MOL2 SDF SMILES Flexibase

41585365

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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)	5.50	8.84	-15.29	1	7	0	75	492.959	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.50	9.61	-43.3	0	7	-1	78	491.951	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	11.06	-57.61	2	7	1	77	493.967	6	↓ MOL2 SDF SMILES Flexibase

41585366

Analogs

41585364

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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)	5.72	9.93	-14.14	1	7	0	75	506.986	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	10.52	-46.35	0	7	-1	78	505.978	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	12.17	-58.05	2	7	1	77	507.994	6	↓ MOL2 SDF SMILES Flexibase

41585367

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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)	5.63	10.28	-17.11	1	7	0	75	506.986	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	11.04	-46.11	0	7	-1	78	505.978	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	12.5	-57.91	2	7	1	77	507.994	7	↓ MOL2 SDF SMILES Flexibase

41585368

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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)	5.85	11.16	-16.74	1	7	0	75	521.013	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.85	11.94	-47.83	0	7	-1	78	520.005	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.85	13.37	-58.45	2	7	1	77	522.021	7	↓ MOL2 SDF SMILES Flexibase

41585369

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	10.21	-16.38	1	8	0	92	520.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.61	12.44	-60.54	2	8	1	94	521.977	7	↓ MOL2 SDF SMILES Flexibase

41585513

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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)	4.71	9.35	-16.82	1	7	0	75	476.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	10.12	-48.51	0	7	-1	78	475.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	11.58	-51.43	2	7	1	77	477.512	6	↓ MOL2 SDF SMILES Flexibase

41585514

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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	10.45	-15.14	1	7	0	75	490.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	11.04	-51.73	0	7	-1	78	489.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	12.69	-51.34	2	7	1	77	491.539	6	↓ MOL2 SDF SMILES Flexibase

41585515

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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	8.84	-16.54	1	7	0	75	476.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	9.61	-49.73	0	7	-1	78	475.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	11.06	-50.7	2	7	1	77	477.512	6	↓ MOL2 SDF SMILES Flexibase

41585516

Analogs

41585518

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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)	5.16	9.68	-14.64	1	7	0	75	490.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	10.44	-48.66	0	7	-1	78	489.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	11.9	-56.63	2	7	1	77	491.539	6	↓ MOL2 SDF SMILES Flexibase

41585517

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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)	4.96	8.84	-14.8	1	7	0	75	476.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	9.6	-45.66	0	7	-1	78	475.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.06	-50.69	2	7	1	77	477.512	6	↓ MOL2 SDF SMILES Flexibase

41585518

Analogs

41585516

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	9.94	-13.74	1	7	0	75	490.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	10.54	-50.33	0	7	-1	78	489.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	12.18	-50.55	2	7	1	77	491.539	6	↓ MOL2 SDF SMILES Flexibase

41585519

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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)	5.09	10.28	-16.82	1	7	0	75	490.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	11.04	-48.51	0	7	-1	78	489.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	12.5	-51.26	2	7	1	77	491.539	7	↓ MOL2 SDF SMILES Flexibase

41585520

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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)	5.31	11.16	-18.06	1	7	0	75	504.558	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	11.94	-48.77	0	7	-1	78	503.55	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	13.38	-55.79	2	7	1	77	505.566	7	↓ MOL2 SDF SMILES Flexibase

41585521

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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)	5.45	11.13	-15.52	1	8	0	92	518.541	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	13.37	-53.14	2	8	1	94	519.549	8	↓ MOL2 SDF SMILES Flexibase

41585522

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.07	10.22	-15.76	1	8	0	92	504.514	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	12.44	-53.36	2	8	1	94	505.522	7	↓ MOL2 SDF SMILES Flexibase

41585523

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	11.31	-15.12	1	8	0	92	518.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	13.55	-53.05	2	8	1	94	519.549	7	↓ MOL2 SDF SMILES Flexibase

41585667

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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)	4.76	8.91	-17.46	1	7	0	75	476.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.67	-45.75	0	7	-1	78	475.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.14	-60.86	2	7	1	77	477.512	6	↓ MOL2 SDF SMILES Flexibase

41585668

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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)	4.98	9.98	-16.43	1	7	0	75	490.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	10.58	-46.44	0	7	-1	78	489.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	12.24	-61.37	2	7	1	77	491.539	6	↓ MOL2 SDF SMILES Flexibase

41585669

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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)	4.98	8.4	-17.18	1	7	0	75	476.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	9.17	-47.03	0	7	-1	78	475.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	10.64	-60.3	2	7	1	77	477.512	6	↓ MOL2 SDF SMILES Flexibase

41585670

Analogs

41585672

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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)	5.20	9.49	-15.34	1	7	0	75	490.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	10.09	-44.17	0	7	-1	78	489.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	11.75	-61.34	2	7	1	77	491.539	6	↓ MOL2 SDF SMILES Flexibase

41585671

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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)	5.00	8.38	-15.66	1	7	0	75	476.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	9.17	-43.1	0	7	-1	78	475.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.62	-60.45	2	7	1	77	477.512	6	↓ MOL2 SDF SMILES Flexibase

41585672

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41585670

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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)	5.23	9.48	-15.08	1	7	0	75	490.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	10.07	-45.06	0	7	-1	78	489.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	11.73	-60.69	2	7	1	77	491.539	6	↓ MOL2 SDF SMILES Flexibase

41585673

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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)	5.14	9.82	-17.34	1	7	0	75	490.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	10.59	-45.71	0	7	-1	78	489.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	12.06	-60.65	2	7	1	77	491.539	7	↓ MOL2 SDF SMILES Flexibase

41585674

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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	10.61	-16.97	1	7	0	75	504.558	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	11.38	-46.32	0	7	-1	78	503.55	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.36	12.85	-59.66	2	7	1	77	505.566	7	↓ MOL2 SDF SMILES Flexibase

41585675

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	9.77	-16.85	1	8	0	92	504.514	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	11.99	-63.25	2	8	1	94	505.522	7	↓ MOL2 SDF SMILES Flexibase

41585676

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.34	10.86	-16.54	1	8	0	92	518.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.11	-63.18	2	8	1	94	519.549	7	↓ MOL2 SDF SMILES Flexibase

41585809

Analogs

41585224

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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)	4.65	8.42	-17.32	1	8	0	85	488.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	9	-47.49	0	8	-1	87	487.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.65	-61.1	2	8	1	86	489.548	7	↓ MOL2 SDF SMILES Flexibase

41585810

Analogs

41585225

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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)	4.88	9.21	-16.79	1	8	0	85	502.567	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	9.8	-48.49	0	8	-1	87	501.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	11.46	-59.42	2	8	1	86	503.575	7	↓ MOL2 SDF SMILES Flexibase

41585811

Analogs

41585226

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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)	4.87	7.91	-16.23	1	8	0	85	488.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	8.49	-45.31	0	8	-1	87	487.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	10.14	-61.3	2	8	1	86	489.548	7	↓ MOL2 SDF SMILES Flexibase

41585812

Analogs

41585814
41585227
41585229

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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)	5.10	8.44	-15.02	1	8	0	85	502.567	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	9.2	-45.59	0	8	-1	87	501.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.10	10.65	-59.69	2	8	1	86	503.575	7	↓ MOL2 SDF SMILES Flexibase

41585813

Analogs

41585228

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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)	4.90	7.91	-15.8	1	8	0	85	488.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	8.49	-45.92	0	8	-1	87	487.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	10.14	-59.92	2	8	1	86	489.548	7	↓ MOL2 SDF SMILES Flexibase

41585814

Analogs

41585227
41585229
41585812

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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)	5.12	8.42	-14.86	1	8	0	85	502.567	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	9.19	-46.44	0	8	-1	87	501.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	10.66	-58.99	2	8	1	86	503.575	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 550109
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 = 550109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550109&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": "550109"        

    });
</script>

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