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ZINC Item

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22358257

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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)	1.54	6.84	-53.05	2	8	1	73	441.478	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	5.39	-45.3	1	8	0	80	440.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	7.36	-54.59	2	8	1	81	441.478	4	↓ MOL2 SDF SMILES Flexibase

22358260

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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)	0.73	6.69	-54.49	2	8	1	75	383.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.25	-49.07	1	8	0	81	382.468	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	7.83	-56.32	2	8	1	82	383.476	5	↓ MOL2 SDF SMILES Flexibase

22358774

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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	6.83	-50.74	2	7	1	60	400.547	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.97	-50.55	2	7	1	68	400.547	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	5.38	-45.56	1	7	0	67	399.539	5	↓ MOL2 SDF SMILES Flexibase

12677856

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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)	0.92	4.84	-56.24	2	9	1	94	454.548	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	3.39	-46.09	1	9	0	101	453.54	4	↓ MOL2 SDF SMILES Flexibase

22699175

Analogs

37818271
37818289
37818303
37818304
37832764

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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)	-1.22	-1.11	-15.5	2	6	0	79	211.221	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.03	-2.91	-45.6	1	6	-1	85	210.213	0	↓ MOL2 SDF SMILES Flexibase

22699717

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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)	-1.10	-3.97	-42.9	2	9	-1	127	290.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-6.62	-87.04	1	9	-2	134	289.251	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	-2.14	-14.36	3	9	0	124	291.267	1	↓ MOL2 SDF SMILES Flexibase

22699718

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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)	-0.79	-0.31	-13.24	2	8	0	104	289.295	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.61	-3.01	-45.74	1	8	-1	111	288.287	1	↓ MOL2 SDF SMILES Flexibase

22699719

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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)	-0.11	1.93	-19.93	2	8	0	97	331.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	0.14	-48	1	8	-1	103	330.32	1	↓ MOL2 SDF SMILES Flexibase

22699720

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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)	-0.11	1.93	-19.93	2	8	0	97	331.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	0.14	-48.04	1	8	-1	103	330.32	1	↓ MOL2 SDF SMILES Flexibase

22699723

Analogs

25406389
25406392
37818277
37818306
37818307

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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)	2.26	4.48	-15.07	2	6	0	79	321.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	2.68	-44.78	1	6	-1	85	320.413	4	↓ MOL2 SDF SMILES Flexibase

22699724

Analogs

37818272
37818273
37839800

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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)	-1.97	-1.13	-26.88	4	12	0	157	468.47	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.79	-2.92	-56.51	3	12	-1	163	467.462	2	↓ MOL2 SDF SMILES Flexibase

22714432

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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)	-0.73	0.52	-23.19	2	9	0	108	338.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.29	0.24	-57	1	9	-1	121	337.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	2.68	-65.35	3	9	1	109	339.401	3	↓ MOL2 SDF SMILES Flexibase

22714437

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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	4.53	-23.36	2	9	0	108	414.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	4.26	-58.12	1	9	-1	121	413.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	6.69	-65.13	3	9	1	109	415.499	5	↓ MOL2 SDF SMILES Flexibase

22714442

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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)	1.34	5.05	-22.72	2	9	0	108	448.936	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	4.79	-55.18	1	9	-1	121	447.928	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	7.21	-65.27	3	9	1	109	449.944	5	↓ MOL2 SDF SMILES Flexibase

22714447

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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)	0.83	4.6	-23.18	2	9	0	108	432.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	4.33	-55.18	1	9	-1	121	431.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	6.76	-65.83	3	9	1	109	433.489	5	↓ MOL2 SDF SMILES Flexibase

22714452

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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)	1.12	5.21	-23.41	2	9	0	108	428.518	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.93	-58.53	1	9	-1	121	427.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	7.37	-65.08	3	9	1	109	429.526	5	↓ MOL2 SDF SMILES Flexibase

22991803

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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)	3.06	5.29	-13	2	7	0	91	398.488	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	3.5	-45.45	1	7	-1	98	397.48	3	↓ MOL2 SDF SMILES Flexibase

54705096

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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)	1.84	5.24	-17.6	2	7	0	88	359.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.6	-48.16	1	7	-1	94	358.418	4	↓ MOL2 SDF SMILES Flexibase

54705113

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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)	2.08	4.57	-13.83	2	6	0	79	355.419	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	1.92	-45.99	1	6	-1	85	354.411	2	↓ MOL2 SDF SMILES Flexibase

54705171

Analogs

25406389
25406392
37818277
37818306
37818307

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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)	2.55	4.84	-12.22	2	6	0	79	335.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	2.19	-44.19	1	6	-1	85	334.44	4	↓ MOL2 SDF SMILES Flexibase

54705187

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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	5.85	-17.37	2	7	0	88	393.871	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	3.22	-47.36	1	7	-1	94	392.863	4	↓ MOL2 SDF SMILES Flexibase

54705295

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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)	0.84	4.91	-14.64	2	6	0	79	377.491	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.27	-46.64	1	6	-1	85	376.483	2	↓ MOL2 SDF SMILES Flexibase

54705338

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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	-0.65	-14.53	3	7	0	99	289.291	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-3.29	-47.64	2	7	-1	105	288.283	1	↓ MOL2 SDF SMILES Flexibase

54705365

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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)	1.95	4.79	-11.64	2	6	0	79	345.443	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	2.13	-43.88	1	6	-1	85	344.435	2	↓ MOL2 SDF SMILES Flexibase

54705390

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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)	0.60	2.18	-16.7	2	7	0	88	317.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	-0.47	-47.81	1	7	-1	94	316.337	3	↓ MOL2 SDF SMILES Flexibase

54705460

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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)	0.13	3.18	-26.11	2	8	0	112	328.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.55	-56.17	1	8	-1	118	327.32	3	↓ MOL2 SDF SMILES Flexibase

54705487

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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)	-1.14	-1.02	-14.84	2	8	0	97	281.268	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.95	-3.68	-46.59	1	8	-1	103	280.26	1	↓ MOL2 SDF SMILES Flexibase

54705489

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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)	0.75	2.45	-14.43	2	6	0	79	325.727	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	-0.19	-45.61	1	6	-1	85	324.719	1	↓ MOL2 SDF SMILES Flexibase

54705495

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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)	1.92	4.1	-12.14	2	6	0	79	410.312	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	1.45	-44.62	1	6	-1	85	409.304	1	↓ MOL2 SDF SMILES Flexibase

54705686

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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)	0.88	2.54	-14.16	2	6	0	79	370.178	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	-0.1	-45.36	1	6	-1	85	369.17	1	↓ MOL2 SDF SMILES Flexibase

54705699

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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	2.39	-12.9	2	6	0	79	307.375	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	-0.26	-43.85	1	6	-1	85	306.367	2	↓ MOL2 SDF SMILES Flexibase

54705706

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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	3.55	-14.96	2	6	0	79	301.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	0.91	-46.38	1	6	-1	85	300.338	2	↓ MOL2 SDF SMILES Flexibase

54705720

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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)	2.21	5.51	-18.82	2	7	0	88	387.823	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	2.86	-48.86	1	7	-1	94	386.815	3	↓ MOL2 SDF SMILES Flexibase

54705968

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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)	-0.10	1.79	-13.25	2	7	0	83	290.323	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	-0.85	-45.77	1	7	-1	90	289.315	1	↓ MOL2 SDF SMILES Flexibase

54706109

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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)	0.03	3.51	-17.55	2	8	0	96	353.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.87	-49.46	1	8	-1	103	352.374	3	↓ MOL2 SDF SMILES Flexibase

54714740

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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)	0.09	0.96	-11.88	2	6	0	79	273.72	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	-1.68	-42.52	1	6	-1	85	272.712	2	↓ MOL2 SDF SMILES Flexibase

54714741

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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	0.93	-11.87	2	6	0	79	273.72	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	-1.73	-42.71	1	6	-1	85	272.712	2	↓ MOL2 SDF SMILES Flexibase

57937003

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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)	-1.59	-2.54	-19.73	2	8	0	113	303.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.40	-5.18	-52.16	1	8	-1	119	302.332	3	↓ MOL2 SDF SMILES Flexibase

57995823

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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)	0.28	5.54	-21.74	2	8	0	101	404.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	2.9	-50.26	1	8	-1	107	403.418	2	↓ MOL2 SDF SMILES Flexibase

57997096

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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)	2.07	5.54	-16.06	2	6	0	79	349.39	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	2.9	-47.8	1	6	-1	85	348.382	2	↓ MOL2 SDF SMILES Flexibase

57999658

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9646732

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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)	0.00	-1.13	-13.76	3	7	0	91	240.263	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-3.77	-45.38	2	7	-1	97	239.255	1	↓ MOL2 SDF SMILES Flexibase

58006127

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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	0.13	-16.42	2	9	0	114	397.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	-2.52	-47.2	1	9	-1	120	396.445	6	↓ MOL2 SDF SMILES Flexibase

58309239

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37818271
37818274
37818275

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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)	0.40	1.27	-12.53	2	6	0	79	253.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	-1.39	-44.35	1	6	-1	85	252.294	2	↓ MOL2 SDF SMILES Flexibase

58325323

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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)	0.18	2.76	-15.88	2	7	0	82	334.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	0.14	-46.09	1	7	-1	88	333.343	2	↓ MOL2 SDF SMILES Flexibase

58343041

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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)	2.41	3.7	-16.42	3	7	0	99	379.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	1.05	-48.12	2	7	-1	105	378.408	3	↓ MOL2 SDF SMILES Flexibase

58519591

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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)	1.24	2.85	-16.3	2	6	0	79	342.182	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	0.21	-48.07	1	6	-1	85	341.174	1	↓ MOL2 SDF SMILES Flexibase

58519602

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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)	1.25	4.02	-18	2	7	0	88	331.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	1.38	-48.62	1	7	-1	94	330.364	3	↓ MOL2 SDF SMILES Flexibase

60481476

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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)	0.44	2.01	-15.58	2	6	0	79	293.348	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	-0.63	-46.99	1	6	-1	85	292.34	2	↓ MOL2 SDF SMILES Flexibase

60481478

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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)	-1.76	-2.3	-22.65	3	8	0	108	280.284	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	-4.94	-51.88	2	8	-1	114	279.276	1	↓ MOL2 SDF SMILES Flexibase

60481480

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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)	-1.76	-2.34	-22.31	3	8	0	108	280.284	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	-4.98	-51.38	2	8	-1	114	279.276	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1838
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 = 1838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1838&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": "1838"        

    });
</script>

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