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ZINC Item

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68909349

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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)	2.31	3.9	-10.56	1	3	0	49	253.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	4.89	-43.96	2	3	1	53	254.404	5	↓ MOL2 SDF SMILES Flexibase

68909353

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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)	2.31	3.73	-9.89	1	3	0	49	253.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.01	-49.51	2	3	1	53	254.404	5	↓ MOL2 SDF SMILES Flexibase

68909356

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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)	1.94	3.32	-12.02	2	3	0	63	239.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	3.59	-53.06	3	3	1	64	240.377	4	↓ MOL2 SDF SMILES Flexibase

68909359

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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)	1.94	3.71	-11.12	2	3	0	63	239.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	3.97	-52.65	3	3	1	64	240.377	4	↓ MOL2 SDF SMILES Flexibase

68909920

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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)	2.09	3.27	-8.42	1	3	0	49	239.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.47	-44.27	2	3	1	53	240.377	5	↓ MOL2 SDF SMILES Flexibase

68909922

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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)	2.09	3.46	-7.58	1	3	0	49	239.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.37	-41.66	2	3	1	53	240.377	5	↓ MOL2 SDF SMILES Flexibase

68909927

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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)	1.71	3.2	-8.08	2	3	0	63	225.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	3.47	-47.2	3	3	1	64	226.35	4	↓ MOL2 SDF SMILES Flexibase

68909930

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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)	1.71	3.17	-7.71	2	3	0	63	225.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	3.44	-47.51	3	3	1	64	226.35	4	↓ MOL2 SDF SMILES Flexibase

68909934

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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)	2.46	4.21	-7.18	1	3	0	49	253.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	5.4	-40.69	2	3	1	53	254.404	6	↓ MOL2 SDF SMILES Flexibase

68909938

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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)	2.46	4.16	-6.83	1	3	0	49	253.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	5.18	-38.77	2	3	1	53	254.404	6	↓ MOL2 SDF SMILES Flexibase

69091915

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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	5.48	-12.08	1	3	0	49	281.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.62	-47.89	2	3	1	53	282.458	7	↓ MOL2 SDF SMILES Flexibase

69091919

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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	5.36	-7.19	1	3	0	49	281.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.48	-41.5	2	3	1	53	282.458	7	↓ MOL2 SDF SMILES Flexibase

69091945

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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)	2.68	4.88	-9.83	1	3	0	49	267.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.85	-47.16	2	3	1	53	268.431	6	↓ MOL2 SDF SMILES Flexibase

69091948

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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)	2.68	4.7	-7.19	1	3	0	49	267.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.71	-40.97	2	3	1	53	268.431	6	↓ MOL2 SDF SMILES Flexibase

69091951

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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	5.22	-7.11	1	3	0	49	281.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	6.14	-39.92	2	3	1	53	282.458	6	↓ MOL2 SDF SMILES Flexibase

69091954

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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	5.21	-9.44	1	3	0	49	281.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	6.12	-46.39	2	3	1	53	282.458	6	↓ MOL2 SDF SMILES Flexibase

69092804

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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	5	-7.71	1	3	0	49	267.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.16	-41.28	2	3	1	53	268.431	7	↓ MOL2 SDF SMILES Flexibase

69092806

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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	4.81	-6.29	1	3	0	49	267.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.94	-39.27	2	3	1	53	268.431	7	↓ MOL2 SDF SMILES Flexibase

69092809

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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)	2.76	4.8	-7.76	1	3	0	49	267.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.7	-39.78	2	3	1	53	268.431	6	↓ MOL2 SDF SMILES Flexibase

69092812

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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)	2.76	4.87	-6.86	1	3	0	49	267.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.8	-37.4	2	3	1	53	268.431	6	↓ MOL2 SDF SMILES Flexibase

69187840

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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)	3.27	6.05	-6.89	1	4	0	51	314.476	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.12	-37.52	2	4	1	56	315.484	9	↓ MOL2 SDF SMILES Flexibase

69187843

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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)	3.27	6.21	-9.24	1	4	0	51	314.476	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.41	-40.43	2	4	1	56	315.484	9	↓ MOL2 SDF SMILES Flexibase

69187846

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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)	2.39	5.13	-7.33	1	4	0	51	286.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.89	-40.18	2	4	1	56	287.43	7	↓ MOL2 SDF SMILES Flexibase

69187847

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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)	2.39	4.65	-7.72	1	4	0	51	286.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.92	-39.17	2	4	1	56	287.43	7	↓ MOL2 SDF SMILES Flexibase

69187850

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	5.67	-39.23	2	4	0	70	272.395	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	4.45	-49.27	1	4	-1	65	271.387	6	↓ MOL2 SDF SMILES Flexibase

69187852

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	5.36	-29.73	2	4	0	70	272.395	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	4.46	-49.46	1	4	-1	65	271.387	6	↓ MOL2 SDF SMILES Flexibase

69187854

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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)	1.26	1.86	-46.04	4	4	1	73	272.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	1.16	-9.19	3	4	0	68	271.411	6	↓ MOL2 SDF SMILES Flexibase

69187856

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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)	1.26	1.92	-48.43	4	4	1	73	272.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	0.65	-8.06	3	4	0	68	271.411	6	↓ MOL2 SDF SMILES Flexibase

69187859

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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)	1.93	3.8	-42.44	4	4	1	73	300.473	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.39	-8.17	3	4	0	68	299.465	7	↓ MOL2 SDF SMILES Flexibase

69187862

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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)	1.93	3.36	-41.13	4	4	1	73	300.473	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	1.19	-9.21	3	4	0	68	299.465	7	↓ MOL2 SDF SMILES Flexibase

69187865

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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)	3.44	6.97	-6.76	1	4	0	51	328.503	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.12	-35.87	2	4	1	56	329.511	9	↓ MOL2 SDF SMILES Flexibase

69187868

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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)	3.44	6.86	-8.57	1	4	0	51	328.503	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.39	-45.21	2	4	1	56	329.511	9	↓ MOL2 SDF SMILES Flexibase

69187870

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	6.94	-27.76	2	4	0	70	300.449	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	5.76	-42.5	1	4	-1	65	299.441	8	↓ MOL2 SDF SMILES Flexibase

69187873

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	7.24	-36.07	2	4	0	70	300.449	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	6.3	-47.99	1	4	-1	65	299.441	8	↓ MOL2 SDF SMILES Flexibase

69187876

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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)	2.13	3.47	-43.19	4	4	1	73	300.473	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	2.42	-9.42	3	4	0	68	299.465	8	↓ MOL2 SDF SMILES Flexibase

69187879

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.13	3.81	-43.93	4	4	1	73	300.473	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	2.72	-9.16	3	4	0	68	299.465	8	↓ MOL2 SDF SMILES Flexibase

69187881

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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)	1.63	2.7	-42.66	4	4	1	73	286.446	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	1.66	-9.49	3	4	0	68	285.438	7	↓ MOL2 SDF SMILES Flexibase

69187884

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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)	1.63	3.05	-43.3	4	4	1	73	286.446	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	1.96	-9.2	3	4	0	68	285.438	7	↓ MOL2 SDF SMILES Flexibase

69187895

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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)	2.01	4.26	-7.52	2	4	0	65	272.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.53	-44.45	3	4	1	67	273.403	6	↓ MOL2 SDF SMILES Flexibase

69187899

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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)	2.01	3.92	-7.94	2	4	0	65	272.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.19	-44.47	3	4	1	67	273.403	6	↓ MOL2 SDF SMILES Flexibase

69187903

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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)	3.64	7.2	-6.82	1	4	0	51	328.503	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.44	-36.44	2	4	1	56	329.511	10	↓ MOL2 SDF SMILES Flexibase

69187907

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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)	3.64	7.96	-7.14	1	4	0	51	328.503	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.39	-37.4	2	4	1	56	329.511	10	↓ MOL2 SDF SMILES Flexibase

69187923

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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)	3.14	6.43	-6.9	1	4	0	51	314.476	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.68	-36.03	2	4	1	56	315.484	9	↓ MOL2 SDF SMILES Flexibase

69187925

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.19	-7.22	1	4	0	51	314.476	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.64	-37.01	2	4	1	56	315.484	9	↓ MOL2 SDF SMILES Flexibase

69187929

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	6.64	-35.62	2	4	0	70	300.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	5.66	-47.28	1	4	-1	65	299.441	7	↓ MOL2 SDF SMILES Flexibase

69187933

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	5.73	-29.5	2	4	0	70	300.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	5.82	-43.1	1	4	-1	65	299.441	7	↓ MOL2 SDF SMILES Flexibase

69187936

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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)	2.39	5.25	-7.64	2	4	0	65	286.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.46	-43.77	3	4	1	67	287.43	7	↓ MOL2 SDF SMILES Flexibase

69187938

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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)	2.39	4.82	-7.32	2	4	0	65	286.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.11	-43.82	3	4	1	67	287.43	7	↓ MOL2 SDF SMILES Flexibase

69187941

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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)	2.76	5.51	-7.12	1	4	0	51	300.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.36	-37.13	2	4	1	56	301.457	8	↓ MOL2 SDF SMILES Flexibase

69187944

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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)	2.76	6.26	-7.5	1	4	0	51	300.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.65	-39.85	2	4	1	56	301.457	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253476
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 = 253476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253476&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": "253476"        

    });
</script>

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