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ZINC Item

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5561969

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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)	2.59	6.14	-45.03	1	7	-1	98	389.844	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.2	-17.54	2	7	0	96	390.852	6	↓ MOL2 SDF SMILES Flexibase

5561973

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15899769
15899771
15899773

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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	7.63	-46.14	1	6	-1	85	389.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	7.69	-14.89	2	6	0	83	390.484	6	↓ MOL2 SDF SMILES Flexibase

5563024

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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)	2.89	-1.81	-52.71	1	6	-1	93	332.405	6	↓ MOL2 SDF SMILES Flexibase

5778643

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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)	0.47	2.18	-16.95	1	4	0	54	199.26	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.26	-35.23	2	4	1	59	200.268	1	↓ MOL2 SDF SMILES Flexibase

5781345

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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)	2.04	-2.44	-53.91	1	7	-1	97	347.42	8	↓ MOL2 SDF SMILES Flexibase

8980378

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8980380

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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)	2.44	-1.97	-14.64	1	6	0	71	369.874	7	↓ MOL2 SDF SMILES Flexibase

8980380

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8980378

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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)	2.44	-1.97	-14.88	1	6	0	71	369.874	7	↓ MOL2 SDF SMILES Flexibase

35371795

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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)	-0.34	3.42	-20.46	2	6	0	91	300.38	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	4.51	-47.19	3	6	1	93	301.388	6	↓ MOL2 SDF SMILES Flexibase

35371797

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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)	-0.34	3.36	-20.2	2	6	0	91	300.38	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	4.45	-46.91	3	6	1	93	301.388	6	↓ MOL2 SDF SMILES Flexibase

35371799

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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)	-0.34	3.4	-20.32	2	6	0	91	300.38	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	4.49	-43.31	3	6	1	93	301.388	6	↓ MOL2 SDF SMILES Flexibase

35371800

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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)	-0.34	3.39	-20.47	2	6	0	91	300.38	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	4.48	-43.31	3	6	1	93	301.388	6	↓ MOL2 SDF SMILES Flexibase

36124275

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	10	-49.2	1	6	-1	85	439.605	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.07	-16.32	2	6	0	83	440.613	7	↓ MOL2 SDF SMILES Flexibase

36124279

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	10.12	-49.21	1	6	-1	85	439.605	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.18	-16.36	2	6	0	83	440.613	7	↓ MOL2 SDF SMILES Flexibase

36124282

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	10.11	-49.19	1	6	-1	85	439.605	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.18	-16.34	2	6	0	83	440.613	7	↓ MOL2 SDF SMILES Flexibase

36124286

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	10.01	-48.76	1	6	-1	85	439.605	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.08	-16.2	2	6	0	83	440.613	7	↓ MOL2 SDF SMILES Flexibase

36124295

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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)	3.30	8.51	-57.68	1	9	-1	131	442.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.64	-23.3	2	9	0	129	443.529	6	↓ MOL2 SDF SMILES Flexibase

36124297

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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)	3.30	8.51	-57.61	1	9	-1	131	442.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.64	-23.23	2	9	0	129	443.529	6	↓ MOL2 SDF SMILES Flexibase

36124301

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	10.9	-55.73	1	9	-1	131	484.602	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.99	-23.45	2	9	0	129	485.61	8	↓ MOL2 SDF SMILES Flexibase

36124303

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	11.04	-55.99	1	9	-1	131	484.602	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	11.13	-23.58	2	9	0	129	485.61	8	↓ MOL2 SDF SMILES Flexibase

36124306

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	11.03	-55.93	1	9	-1	131	484.602	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	11.12	-23.51	2	9	0	129	485.61	8	↓ MOL2 SDF SMILES Flexibase

36124310

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	10.93	-57.14	1	9	-1	131	484.602	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	11.02	-23.81	2	9	0	129	485.61	8	↓ MOL2 SDF SMILES Flexibase

36127377

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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)	1.74	6.3	-99.2	0	5	-2	84	276.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.82	-47	1	5	-1	82	277.325	4	↓ MOL2 SDF SMILES Flexibase

36127378

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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)	1.74	6.3	-99.05	0	5	-2	84	276.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.81	-46.84	1	5	-1	82	277.325	4	↓ MOL2 SDF SMILES Flexibase

22357487

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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)	2.54	6.91	-13.82	1	5	0	62	384.299	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.85	-31.41	2	5	1	63	385.307	6	↓ MOL2 SDF SMILES Flexibase

22357489

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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)	2.54	6.91	-13.95	1	5	0	62	384.299	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.85	-31.95	2	5	1	63	385.307	6	↓ MOL2 SDF SMILES Flexibase

12399155

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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)	1.47	3.56	-14.3	1	4	0	51	222.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.13	-35.08	0	4	-1	53	221.261	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	4.14	-33.93	2	4	1	52	223.277	3	↓ MOL2 SDF SMILES Flexibase

12399156

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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)	1.58	4.36	-11.93	1	3	0	41	210.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.87	-31.61	0	3	-1	44	209.225	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	4.37	-34.36	2	3	1	43	211.241	2	↓ MOL2 SDF SMILES Flexibase

36636085

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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)	2.66	7.51	-23.15	1	6	0	85	388.47	7	↓ MOL2 SDF SMILES Flexibase

22696408

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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)	2.56	10.7	-47.89	3	8	1	95	496.657	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	8.89	-26.44	2	8	0	94	495.649	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	11.64	-76.12	4	8	2	97	497.665	11	↓ MOL2 SDF SMILES Flexibase

22696410

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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)	2.56	10.54	-53.29	3	8	1	95	496.657	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	8.18	-26.9	2	8	0	94	495.649	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	11.48	-79.43	4	8	2	97	497.665	11	↓ MOL2 SDF SMILES Flexibase

22696412

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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)	2.56	10.42	-51.97	3	8	1	95	496.657	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	8.02	-26.73	2	8	0	94	495.649	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	11.36	-78.48	4	8	2	97	497.665	11	↓ MOL2 SDF SMILES Flexibase

22696414

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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)	2.56	10.5	-52.14	3	8	1	95	496.657	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	8.12	-28.79	2	8	0	94	495.649	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	11.44	-78.54	4	8	2	97	497.665	11	↓ MOL2 SDF SMILES Flexibase

22704536

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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)	1.88	7.97	-59.26	3	8	1	95	460.624	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.66	-27.99	2	8	0	94	459.616	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.86	-84.25	4	8	2	97	461.632	10	↓ MOL2 SDF SMILES Flexibase

22704541

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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)	1.88	7.98	-59.26	3	8	1	95	460.624	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.66	-27.57	2	8	0	94	459.616	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.87	-84.42	4	8	2	97	461.632	10	↓ MOL2 SDF SMILES Flexibase

22707529

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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)	1.37	5.82	-24.82	3	10	0	146	471.491	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.85	-48.42	2	10	-1	144	470.483	10	↓ MOL2 SDF SMILES Flexibase

22707532

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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)	1.37	5.82	-25.2	3	10	0	146	471.491	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.85	-47.76	2	10	-1	144	470.483	10	↓ MOL2 SDF SMILES Flexibase

22716780

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	3.13	8.82	-17.14	3	8	0	125	480.329	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.00	7.54	-21.61	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.57	-44.15	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22716784

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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	7.54	-21.58	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.13	8.82	-17.15	3	8	0	125	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.57	-43.91	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22716788

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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	7.57	-21.8	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.6	-44.16	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22716792

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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	7.57	-21.87	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.6	-43.88	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

13127722

Analogs

18052697
18052713
33404314
3640765
12410178

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.44	2.06	-18.75	0	5	65	217.246	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.30	2	-9.25	1	5	65	217.246	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	2.3	-9.68	1	5	65	217.246	5	↓ MOL2 SDF SMILES Flexibase

13128056

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13128057

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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)	2.89	6.52	-25.12	4	8	0	123	492.532	8	↓ MOL2 SDF SMILES Flexibase

13128057

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13128056

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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)	2.89	6.56	-24.38	4	8	0	123	492.532	8	↓ MOL2 SDF SMILES Flexibase

13128205

Analogs

13128206

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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)	2.40	7.59	-21.67	2	7	0	91	456.593	7	↓ MOL2 SDF SMILES Flexibase

13128206

Analogs

13128205

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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)	2.40	7.6	-22.59	2	7	0	91	456.593	7	↓ MOL2 SDF SMILES Flexibase

13128838

Analogs

13128839
13134338
13134339
13134488
13134489

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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)	2.74	10.88	-24.31	1	7	0	82	478.618	7	↓ MOL2 SDF SMILES Flexibase

13128839

Analogs

13134338
13134339
13134488
13134489
13128838

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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)	2.74	10.86	-23.67	1	7	0	82	478.618	7	↓ MOL2 SDF SMILES Flexibase

22745377

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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)	3.52	10.01	-23.04	3	8	0	128	487.537	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	10.04	-45.79	2	8	-1	125	486.529	9	↓ MOL2 SDF SMILES Flexibase

22745381

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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)	3.52	10.01	-22.68	3	8	0	128	487.537	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	10.04	-46.44	2	8	-1	125	486.529	9	↓ MOL2 SDF SMILES Flexibase

22745385

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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)	3.79	11.57	-48.7	1	8	-1	116	486.529	10	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.79	11.85	-18.48	2	8	0	114	487.537	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	12.03	-21.28	2	8	0	114	487.537	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1620
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 = 1620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1620&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": "1620"        

    });
</script>

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