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ZINC Item

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69083764

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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)	4.18	10.15	-38.38	2	2	1	26	274.428	7	↓ MOL2 SDF SMILES Flexibase

69083765

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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)	4.18	10.02	-36.63	2	2	1	26	274.428	7	↓ MOL2 SDF SMILES Flexibase

69083767

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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)	4.18	9.77	-38.41	2	2	1	26	274.428	7	↓ MOL2 SDF SMILES Flexibase

69083768

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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)	4.18	10.02	-37.82	2	2	1	26	274.428	7	↓ MOL2 SDF SMILES Flexibase

69083772

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.74	-40.33	3	2	1	37	232.347	4	↓ MOL2 SDF SMILES Flexibase

69083773

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.74	-39.31	3	2	1	37	232.347	4	↓ MOL2 SDF SMILES Flexibase

69083774

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.94	-39.72	3	2	1	37	232.347	4	↓ MOL2 SDF SMILES Flexibase

69083777

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.95	-40.79	3	2	1	37	232.347	4	↓ MOL2 SDF SMILES Flexibase

69083780

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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)	3.68	9.4	-37.55	2	2	1	26	260.401	6	↓ MOL2 SDF SMILES Flexibase

69083784

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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)	3.68	9.13	-35.28	2	2	1	26	260.401	6	↓ MOL2 SDF SMILES Flexibase

69083786

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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)	3.68	9.02	-37.56	2	2	1	26	260.401	6	↓ MOL2 SDF SMILES Flexibase

69083789

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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)	3.68	9.27	-36.98	2	2	1	26	260.401	6	↓ MOL2 SDF SMILES Flexibase

69083791

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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	8.56	-38.86	2	2	1	26	246.374	5	↓ MOL2 SDF SMILES Flexibase

69083794

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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	8.43	-37.02	2	2	1	26	246.374	5	↓ MOL2 SDF SMILES Flexibase

69083795

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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	8.17	-38.83	2	2	1	26	246.374	5	↓ MOL2 SDF SMILES Flexibase

69083797

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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	8.55	-38.89	2	2	1	26	246.374	5	↓ MOL2 SDF SMILES Flexibase

69086155

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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)	3.16	7.74	-7.35	1	3	0	45	270.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	8.49	-50.88	2	3	1	50	271.384	5	↓ MOL2 SDF SMILES Flexibase

69086159

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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)	3.16	6.85	-9.05	1	3	0	45	270.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	7.85	-48.02	2	3	1	50	271.384	5	↓ MOL2 SDF SMILES Flexibase

69086161

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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)	3.16	7.74	-7.11	1	3	0	45	270.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	8.38	-51.79	2	3	1	50	271.384	5	↓ MOL2 SDF SMILES Flexibase

69086163

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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)	3.16	6.85	-9.42	1	3	0	45	270.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	8.52	-49.86	2	3	1	50	271.384	5	↓ MOL2 SDF SMILES Flexibase

69086166

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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)	3.53	8.63	-7.09	1	3	0	45	284.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	9.33	-48.25	2	3	1	50	285.411	6	↓ MOL2 SDF SMILES Flexibase

69086169

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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)	3.53	7.78	-8.92	1	3	0	45	284.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.69	-45.52	2	3	1	50	285.411	6	↓ MOL2 SDF SMILES Flexibase

69086171

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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)	3.53	8.61	-6.82	1	3	0	45	284.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	9.22	-49.13	2	3	1	50	285.411	6	↓ MOL2 SDF SMILES Flexibase

69086174

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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)	3.53	7.77	-9.25	1	3	0	45	284.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	9.37	-47.17	2	3	1	50	285.411	6	↓ MOL2 SDF SMILES Flexibase

69086178

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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)	2.78	6.34	-9.14	2	3	0	59	256.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.73	-51.38	3	3	1	61	257.357	4	↓ MOL2 SDF SMILES Flexibase

69086181

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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)	2.78	6.35	-9.61	2	3	0	59	256.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.73	-49.38	3	3	1	61	257.357	4	↓ MOL2 SDF SMILES Flexibase

69086183

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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)	2.78	6.84	-8.45	2	3	0	59	256.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.12	-49.14	3	3	1	61	257.357	4	↓ MOL2 SDF SMILES Flexibase

69086186

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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)	2.78	6.84	-8.17	2	3	0	59	256.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.12	-51.12	3	3	1	61	257.357	4	↓ MOL2 SDF SMILES Flexibase

69095084

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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)	2.88	6.27	-5.21	1	2	0	29	232.323	4	↓ MOL2 SDF SMILES Flexibase

69095087

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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)	2.88	6.27	-5.3	1	2	0	29	232.323	4	↓ MOL2 SDF SMILES Flexibase

69095088

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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)	2.88	6.52	-5.11	1	2	0	29	232.323	4	↓ MOL2 SDF SMILES Flexibase

69095091

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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)	2.88	6.53	-5.02	1	2	0	29	232.323	4	↓ MOL2 SDF SMILES Flexibase

69196346

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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)	1.73	3.91	-46.84	5	4	1	80	275.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.54	-7.66	4	4	0	78	274.364	5	↓ MOL2 SDF SMILES Flexibase

69196347

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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)	1.73	3.91	-45.68	5	4	1	80	275.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.55	-7.48	4	4	0	78	274.364	5	↓ MOL2 SDF SMILES Flexibase

69196348

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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)	1.73	3.59	-46.02	5	4	1	80	275.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.2	-9.99	4	4	0	78	274.364	5	↓ MOL2 SDF SMILES Flexibase

69196349

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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)	1.73	3.59	-47.22	5	4	1	80	275.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.2	-10.57	4	4	0	78	274.364	5	↓ MOL2 SDF SMILES Flexibase

69196350

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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)	2.10	5.04	-44.27	4	4	1	69	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	4.01	-9.43	3	4	0	64	288.391	6	↓ MOL2 SDF SMILES Flexibase

69196351

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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)	2.10	4.61	-42.41	4	4	1	69	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	3.86	-9.75	3	4	0	64	288.391	6	↓ MOL2 SDF SMILES Flexibase

69196352

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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)	2.10	5.03	-45.22	4	4	1	69	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	4.22	-9.31	3	4	0	64	288.391	6	↓ MOL2 SDF SMILES Flexibase

69196353

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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)	2.10	4.83	-43.14	4	4	1	69	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	3.87	-9.76	3	4	0	64	288.391	6	↓ MOL2 SDF SMILES Flexibase

69196354

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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)	0.26	7.58	-41.07	3	4	0	77	275.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	7.25	-56.28	2	4	-1	75	274.34	5	↓ MOL2 SDF SMILES Flexibase

69196355

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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	7.59	-39.8	3	4	0	77	275.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	7.26	-53.07	2	4	-1	75	274.34	5	↓ MOL2 SDF SMILES Flexibase

69196356

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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	7.54	-39.72	3	4	0	77	275.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	7.34	-52.3	2	4	-1	75	274.34	5	↓ MOL2 SDF SMILES Flexibase

69196357

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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	7.56	-40.53	3	4	0	77	275.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	7.38	-56.03	2	4	-1	75	274.34	5	↓ MOL2 SDF SMILES Flexibase

69196358

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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	9.02	-36.43	2	4	0	66	289.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	7.46	-55.21	1	4	-1	61	288.367	6	↓ MOL2 SDF SMILES Flexibase

69196359

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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	9.55	-40.13	2	4	0	66	289.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	8.37	-49.2	1	4	-1	61	288.367	6	↓ MOL2 SDF SMILES Flexibase

69196360

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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	9.4	-38.41	2	4	0	66	289.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	7.31	-51.06	1	4	-1	61	288.367	6	↓ MOL2 SDF SMILES Flexibase

69196361

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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	9.5	-39.26	2	4	0	66	289.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	7.44	-54.85	1	4	-1	61	288.367	6	↓ MOL2 SDF SMILES Flexibase

69196362

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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)	2.86	7.34	-5.44	2	4	0	62	289.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.65	-40.27	3	4	1	63	290.383	6	↓ MOL2 SDF SMILES Flexibase

69196363

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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)	2.86	7.32	-4.78	2	4	0	62	289.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.62	-41.7	3	4	1	63	290.383	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 271228
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 = 271228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=271228&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": "271228"        

    });
</script>

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