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ZINC Item

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33444957

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)	2.43	5.07	-43.89	0	7	-1	101	367.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.73	-11.95	1	7	0	98	368.32	4	↓ MOL2 SDF SMILES Flexibase

20118821

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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)	3.48	8.57	-128.7	0	8	-2	128	414.373	5	↓ MOL2 SDF SMILES Flexibase

20118926

Analogs

1202647

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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)	2.35	6.57	-50.22	0	9	-1	134	354.298	4	↓ MOL2 SDF SMILES Flexibase

20119289

Analogs

33926219
8767118

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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)	3.38	7.27	-56.69	1	6	-1	91	372.404	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.05	-15.2	2	6	0	88	373.412	3	↓ MOL2 SDF SMILES Flexibase

20119392

Analogs

8767118

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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)	3.80	7.94	-57.24	1	6	-1	91	386.431	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.71	-15.3	2	6	0	88	387.439	3	↓ MOL2 SDF SMILES Flexibase

20119649

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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	3.43	-46.42	1	6	-1	91	361.175	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	5.21	-11.48	2	6	0	88	362.183	2	↓ MOL2 SDF SMILES Flexibase

20119807

Analogs

8768710

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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	1.84	-48.04	2	7	-1	115	351.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.64	-102.85	1	7	-2	118	350.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.61	-13.83	3	7	0	112	352.346	3	↓ MOL2 SDF SMILES Flexibase

19989863

Analogs

33926175
9013009

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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)	1.67	1.67	-48.25	1	7	-1	104	337.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.47	-97.34	0	7	-2	107	336.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	3.44	-13.69	2	7	0	101	338.319	3	↓ MOL2 SDF SMILES Flexibase

19994487

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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)	1.65	2.22	-55.39	1	9	-1	109	373.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.99	-13.05	2	9	0	106	374.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	3.53	-62.44	2	9	0	110	374.397	5	↓ MOL2 SDF SMILES Flexibase

19994773

Analogs

6897974
6898279

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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)	2.61	5.4	-60.07	1	6	-1	87	346.366	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	8.24	-13.46	2	6	0	84	347.374	4	↓ MOL2 SDF SMILES Flexibase

19994851

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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)	0.45	1.21	-51.71	1	8	-1	100	333.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	2.98	-12.59	2	8	0	96	334.307	3	↓ MOL2 SDF SMILES Flexibase

19995368

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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)	0.55	0.84	-45.07	1	7	-1	90	277.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	3.48	-6.33	2	7	0	87	278.312	4	↓ MOL2 SDF SMILES Flexibase

19995392

Analogs

8837771

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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)	0.80	1.48	-43.41	1	8	-1	100	349.754	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	3.25	-8.98	2	8	0	96	350.762	3	↓ MOL2 SDF SMILES Flexibase

19995494

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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)	0.44	1.6	-44.49	1	8	-1	100	329.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.37	-8.35	2	8	0	96	330.344	4	↓ MOL2 SDF SMILES Flexibase

19995546

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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)	1.78	3.9	-54.26	1	8	-1	100	357.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	5.68	-11.84	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.21	-61.45	2	8	0	101	358.398	5	↓ MOL2 SDF SMILES Flexibase

19995864

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)	1.40	2.98	-53.69	1	8	-1	100	343.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	4.76	-11.89	2	8	0	96	344.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	4.29	-61.3	2	8	0	101	344.371	4	↓ MOL2 SDF SMILES Flexibase

19995932

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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)	0.50	0.99	-44.96	1	9	-1	109	359.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	2.77	-9.56	2	9	0	106	360.37	5	↓ MOL2 SDF SMILES Flexibase

19996146

Analogs

1251396
9233680

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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)	0.76	1.42	-47.86	1	8	-1	103	317.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	4.06	-8.67	2	8	0	100	318.333	4	↓ MOL2 SDF SMILES Flexibase

19996155

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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	2.92	-47.97	1	8	-1	100	357.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.7	-9.98	2	8	0	96	358.398	4	↓ MOL2 SDF SMILES Flexibase

19996209

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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)	0.72	1.44	-54.1	1	9	-1	109	359.362	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	3.23	-12.99	2	9	0	106	360.37	5	↓ MOL2 SDF SMILES Flexibase

19996428

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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)	1.86	4	-43.33	1	7	-1	90	347.782	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.31	-54.54	2	7	0	91	348.79	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	5.77	-7.55	2	7	0	87	348.79	3	↓ MOL2 SDF SMILES Flexibase

19996505

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)	2.10	4.91	-47.93	1	7	-1	90	341.391	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.2	-49.83	1	7	-1	90	341.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	6.69	-8.65	2	7	0	87	342.399	4	↓ MOL2 SDF SMILES Flexibase

19996512

Analogs

15821988

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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)	1.86	4.4	-96.13	0	10	-2	143	422.349	5	↓ MOL2 SDF SMILES Flexibase

19996554

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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)	1.56	3.36	-44.74	1	8	-1	100	357.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	5.14	-8.14	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase

19996644

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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)	0.99	1.47	-45.11	1	8	-1	100	349.754	3	↓ MOL2 SDF SMILES Flexibase

19996663

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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)	-1.15	-2.4	-42.28	1	8	-1	100	253.238	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.61	-0.61	-8.24	2	8	0	96	254.246	2	↓ MOL2 SDF SMILES Flexibase

19996973

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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)	4.04	9.39	-52.32	0	6	-1	88	389.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	11.18	-14.28	1	6	0	85	390.37	3	↓ MOL2 SDF SMILES Flexibase

19997560

Analogs

9122078

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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)	0.65	1.62	-46.06	1	8	-1	100	343.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	4.25	-8.22	2	8	0	96	344.371	5	↓ MOL2 SDF SMILES Flexibase

19997655

Analogs

16995979

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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)	-0.09	-0.71	-43.79	1	7	-1	90	251.266	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	1.93	-6.48	2	7	0	87	252.274	2	↓ MOL2 SDF SMILES Flexibase

19998121

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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)	0.81	2.53	-42.22	1	8	-1	100	361.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	4.31	-8.96	2	8	0	96	362.361	5	↓ MOL2 SDF SMILES Flexibase

19998142

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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)	2.69	5.41	-47.83	1	7	-1	90	355.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.19	-8.4	2	7	0	87	356.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.72	-57.11	2	7	0	91	356.426	4	↓ MOL2 SDF SMILES Flexibase

19998186

Analogs

15769192

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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)	4.15	7.67	-47.84	0	10	-1	143	457.422	6	↓ MOL2 SDF SMILES Flexibase

20235123

Analogs

33583355

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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	4.13	-57.92	2	9	-1	129	445.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	5.91	-21.23	3	9	0	126	446.463	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.13	-58.26	2	9	-1	129	445.455	6	↓ MOL2 SDF SMILES Flexibase

20235126

Analogs

33583355

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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)	2.52	4.73	-58.63	2	9	-1	129	459.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.51	-21.37	3	9	0	126	460.49	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	4.73	-58.84	2	9	-1	129	459.482	6	↓ MOL2 SDF SMILES Flexibase

20235289

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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)	2.92	3.14	-92.32	1	8	-2	135	398.758	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	3.14	-92.36	1	8	-2	135	398.758	5	↓ MOL2 SDF SMILES Flexibase

20235384

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33922920

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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)	3.43	7.24	-47.9	1	6	-1	91	372.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.02	-10.73	2	6	0	88	373.412	4	↓ MOL2 SDF SMILES Flexibase

20235749

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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)	4.12	8.12	-53.51	1	6	-1	91	386.431	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	9.91	-12.99	2	6	0	88	387.439	3	↓ MOL2 SDF SMILES Flexibase

20235813

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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)	2.20	3.69	-47.3	1	6	-1	91	328.735	3	↓ MOL2 SDF SMILES Flexibase

20236064

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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)	3.27	6.7	-46.69	1	6	-1	91	376.367	3	↓ MOL2 SDF SMILES Flexibase

20238454

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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)	4.66	9.46	-49.3	0	6	-1	88	423.514	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	12.14	-8.94	1	6	0	85	424.522	5	↓ MOL2 SDF SMILES Flexibase

20238457

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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)	4.66	10.22	-46.01	0	6	-1	88	423.514	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	11.99	-9.12	1	6	0	85	424.522	5	↓ MOL2 SDF SMILES Flexibase

20238460

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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)	5.45	11.7	-47.52	0	6	-1	88	467.526	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.99	13.47	-12.81	1	6	0	85	468.534	5	↓ MOL2 SDF SMILES Flexibase

20238463

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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)	5.45	11.85	-49.79	0	6	-1	88	467.526	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.99	13.62	-13.68	1	6	0	85	468.534	5	↓ MOL2 SDF SMILES Flexibase

20238466

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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)	4.29	10.42	-47.09	0	9	-1	134	444.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	12.2	-13.86	1	9	0	131	445.431	5	↓ MOL2 SDF SMILES Flexibase

20238469

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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)	4.29	10.65	-46.08	0	9	-1	134	444.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	12.43	-13.09	1	9	0	131	445.431	5	↓ MOL2 SDF SMILES Flexibase

20238472

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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)	4.27	10.19	-54.43	0	10	-1	143	474.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	11.97	-17.21	1	10	0	140	475.457	7	↓ MOL2 SDF SMILES Flexibase

20238475

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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)	4.27	10.61	-58.28	0	10	-1	143	474.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	12.39	-19.15	1	10	0	140	475.457	7	↓ MOL2 SDF SMILES Flexibase

20238478

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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)	3.90	9.26	-54.77	0	10	-1	143	460.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.03	-17.43	1	10	0	140	461.43	6	↓ MOL2 SDF SMILES Flexibase

20238481

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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)	3.90	9.68	-58.63	0	10	-1	143	460.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.46	-19.36	1	10	0	140	461.43	6	↓ MOL2 SDF SMILES Flexibase

20238493

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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)	5.21	11.59	-52.79	0	6	-1	88	453.499	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	13.37	-15.96	1	6	0	85	454.507	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13443
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 = 13443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13443&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": "13443"        

    });
</script>

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