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ZINC Item

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54716019

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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)	1.41	5.32	-9.5	0	4	0	44	236.315	3	↓ MOL2 SDF SMILES Flexibase

54716111

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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)	0.97	4.74	-8.9	0	4	0	44	208.261	3	↓ MOL2 SDF SMILES Flexibase

54716191

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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)	0.86	3.96	-12.41	0	4	0	44	194.234	3	↓ MOL2 SDF SMILES Flexibase

54716281

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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	5.51	-8.57	0	4	0	44	222.288	4	↓ MOL2 SDF SMILES Flexibase

54716364

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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	6.62	-10.13	0	4	0	44	250.342	4	↓ MOL2 SDF SMILES Flexibase

54716523

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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)	-0.62	3.44	-44.93	3	4	1	55	238.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.62	3.13	-6.3	2	4	0	53	237.347	3	↓ MOL2 SDF SMILES Flexibase

54716524

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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)	-0.62	3.36	-47.44	3	4	1	55	238.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.62	3.1	-7.02	2	4	0	53	237.347	3	↓ MOL2 SDF SMILES Flexibase

54716693

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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)	-0.12	4.73	-44.34	3	4	1	55	252.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	4.38	-6.98	2	4	0	53	251.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	4.29	-102.16	4	4	2	56	253.39	4	↓ MOL2 SDF SMILES Flexibase

54716694

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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)	-0.12	4.82	-44.45	3	4	1	55	252.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	4.51	-6.11	2	4	0	53	251.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	4.39	-102.32	4	4	2	56	253.39	4	↓ MOL2 SDF SMILES Flexibase

54716798

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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)	0.26	2.28	-47.45	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	1.87	-6.43	2	4	0	53	195.266	3	↓ MOL2 SDF SMILES Flexibase

54716955

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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)	-1.06	2.86	-45.01	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	2.54	-5.92	2	4	0	53	209.293	3	↓ MOL2 SDF SMILES Flexibase

54716956

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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)	-1.06	2.86	-45.1	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	2.53	-5.37	2	4	0	53	209.293	3	↓ MOL2 SDF SMILES Flexibase

54717279

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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)	-0.56	3.67	-44.5	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	3.36	-5.15	2	4	0	53	223.32	4	↓ MOL2 SDF SMILES Flexibase

54717281

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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)	-0.56	3.67	-44.56	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	3.33	-5.78	2	4	0	53	223.32	4	↓ MOL2 SDF SMILES Flexibase

54717523

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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	6.35	-38.68	2	4	1	44	280.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.14	-5.43	1	4	0	39	279.428	5	↓ MOL2 SDF SMILES Flexibase

54717614

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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)	2.20	6.86	-42.77	2	4	1	44	280.436	6	↓ MOL2 SDF SMILES Flexibase

54717702

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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)	1.06	4.55	-41.84	2	5	1	53	282.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.11	-7.29	1	5	0	48	281.4	7	↓ MOL2 SDF SMILES Flexibase

54717932

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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	5.18	-40.01	2	4	1	44	252.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.01	-6.66	1	4	0	39	251.374	4	↓ MOL2 SDF SMILES Flexibase

54717933

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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	5.16	-42.2	2	4	1	44	252.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.56	-5.75	1	4	0	39	251.374	4	↓ MOL2 SDF SMILES Flexibase

54718210

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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	6.5	-38.92	2	4	1	44	266.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.41	-6.65	1	4	0	39	265.401	5	↓ MOL2 SDF SMILES Flexibase

54718212

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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	6.48	-38.39	2	4	1	44	266.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.95	-5.76	1	4	0	39	265.401	5	↓ MOL2 SDF SMILES Flexibase

54718442

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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)	2.51	7.26	-39.58	2	4	1	44	280.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.17	-6.5	1	4	0	39	279.428	6	↓ MOL2 SDF SMILES Flexibase

54718444

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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)	2.51	7.24	-39.04	2	4	1	44	280.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.71	-5.63	1	4	0	39	279.428	6	↓ MOL2 SDF SMILES Flexibase

54718683

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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)	1.23	6.45	-39.59	2	4	1	44	266.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	5.29	-5.73	1	4	0	39	265.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.01	-96.62	3	4	2	45	267.417	5	↓ MOL2 SDF SMILES Flexibase

54718685

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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)	1.23	6.43	-39.17	2	4	1	44	266.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	5.98	-6.66	1	4	0	39	265.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.02	-96.1	3	4	2	45	267.417	5	↓ MOL2 SDF SMILES Flexibase

54718918

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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)	1.61	7.29	-37.92	2	4	1	44	280.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	6.2	-5.5	1	4	0	39	279.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.85	-96.01	3	4	2	45	281.444	6	↓ MOL2 SDF SMILES Flexibase

54718920

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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)	1.61	7.27	-37.78	2	4	1	44	280.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	6.87	-6.42	1	4	0	39	279.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.84	-95.47	3	4	2	45	281.444	6	↓ MOL2 SDF SMILES Flexibase

54719075

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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)	2.11	8.05	-38.54	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.61	-97.52	3	4	2	45	295.471	7	↓ MOL2 SDF SMILES Flexibase

54719076

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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)	2.11	8.05	-38.22	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.62	-97.2	3	4	2	45	295.471	7	↓ MOL2 SDF SMILES Flexibase

54719202

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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)	0.63	4.07	-41.71	2	4	1	44	210.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	2.63	-5.25	1	4	0	39	209.293	4	↓ MOL2 SDF SMILES Flexibase

54719356

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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)	1.01	4.93	-40.97	2	4	1	44	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.56	-5.08	1	4	0	39	223.32	5	↓ MOL2 SDF SMILES Flexibase

54720561

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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)	0.62	4.07	-41.75	2	5	1	53	254.354	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	2.72	-6.29	1	5	0	48	253.346	7	↓ MOL2 SDF SMILES Flexibase

54720933

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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)	1.19	4.6	-40	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	3.32	-5.2	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

54720934

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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)	1.19	4.61	-40.04	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	3.37	-5.67	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

54721321

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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)	1.57	5.45	-38.86	2	4	1	44	238.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.3	-5.4	1	4	0	39	237.347	5	↓ MOL2 SDF SMILES Flexibase

54721323

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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)	1.57	5.46	-38.92	2	4	1	44	238.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.24	-4.95	1	4	0	39	237.347	5	↓ MOL2 SDF SMILES Flexibase

54721723

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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	6.21	-39.61	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.05	-5.36	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase

54721725

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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	6.22	-39.7	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5	-4.8	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase

54722159

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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)	0.79	5.37	-39.55	2	4	1	44	238.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.92	-4.94	1	4	0	39	237.347	5	↓ MOL2 SDF SMILES Flexibase

54722161

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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)	0.79	5.38	-39.62	2	4	1	44	238.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.98	-5.47	1	4	0	39	237.347	5	↓ MOL2 SDF SMILES Flexibase

54722512

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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)	1.17	6.22	-38.21	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.86	-4.72	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase

54722515

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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)	1.17	6.21	-38.21	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.9	-5.24	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase

54722860

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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)	1.67	6.98	-38.92	2	4	1	44	266.409	7	↓ MOL2 SDF SMILES Flexibase

54722863

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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)	1.67	6.97	-38.97	2	4	1	44	266.409	7	↓ MOL2 SDF SMILES Flexibase

54723345

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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)	1.08	2.8	-8.68	1	4	0	47	238.331	3	↓ MOL2 SDF SMILES Flexibase

54723348

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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)	1.08	2.97	-8.61	1	4	0	47	238.331	3	↓ MOL2 SDF SMILES Flexibase

54723803

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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)	1.58	4.36	-7.64	1	4	0	47	252.358	4	↓ MOL2 SDF SMILES Flexibase

54723805

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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)	1.58	4.45	-7.74	1	4	0	47	252.358	4	↓ MOL2 SDF SMILES Flexibase

54724098

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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)	0.41	1.47	-8.04	1	4	0	47	196.25	3	↓ MOL2 SDF SMILES Flexibase

54724643

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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)	0.64	2.26	-8.03	1	4	0	47	210.277	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147810
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 = 147810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147810&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": "147810"        

    });
</script>

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