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ZINC Item

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52918777

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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)	1.28	0.56	-39.94	2	5	-1	84	230.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	-0.16	-8.14	3	5	0	81	231.255	3	↓ MOL2 SDF SMILES Flexibase

61401664

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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)	1.02	4.23	-11.41	2	4	0	61	215.256	3	↓ MOL2 SDF SMILES Flexibase

61401840

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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)	1.38	4.31	-9.5	2	4	0	61	215.256	3	↓ MOL2 SDF SMILES Flexibase

61402051

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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)	1.91	5.92	-31.82	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	4.72	-10.28	1	5	0	56	273.336	6	↓ MOL2 SDF SMILES Flexibase

61402056

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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)	1.91	6	-39.5	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	4.72	-10.6	1	5	0	56	273.336	6	↓ MOL2 SDF SMILES Flexibase

61402073

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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)	2.31	6.85	-33.35	2	5	1	61	288.371	7	↓ MOL2 SDF SMILES Flexibase

61402078

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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)	2.31	6.94	-39.01	2	5	1	61	288.371	7	↓ MOL2 SDF SMILES Flexibase

61402082

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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)	2.28	6.99	-30.45	2	4	1	52	258.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	6.19	-9.83	1	4	0	47	257.337	5	↓ MOL2 SDF SMILES Flexibase

61402086

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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)	2.28	7.11	-36.29	2	4	1	52	258.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.92	-9.49	1	4	0	47	257.337	5	↓ MOL2 SDF SMILES Flexibase

61402088

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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)	2.71	7.65	-30.5	2	4	1	52	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.86	-9.92	1	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase

61402093

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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)	2.71	7.78	-36.33	2	4	1	52	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.59	-9.52	1	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase

61402096

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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)	3.08	8.37	-28.49	2	4	1	52	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	8.03	-8.74	1	4	0	47	285.391	5	↓ MOL2 SDF SMILES Flexibase

61402099

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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)	3.08	8.33	-34.4	2	4	1	52	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.73	-9.21	1	4	0	47	285.391	5	↓ MOL2 SDF SMILES Flexibase

61402103

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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)	2.71	7.65	-30.33	2	4	1	52	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.86	-9.95	1	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase

61402107

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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)	2.71	7.79	-36.21	2	4	1	52	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.59	-9.46	1	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase

61402113

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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)	2.27	6.82	-28.77	2	5	1	61	288.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.95	-10.35	1	5	0	56	287.363	7	↓ MOL2 SDF SMILES Flexibase

61402116

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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)	2.27	6.93	-37.08	2	5	1	61	288.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.75	-12.68	1	5	0	56	287.363	7	↓ MOL2 SDF SMILES Flexibase

61402120

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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)	3.19	8.93	-37.14	2	4	1	52	286.399	7	↓ MOL2 SDF SMILES Flexibase

61402124

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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)	3.19	8.54	-39.24	2	4	1	52	286.399	7	↓ MOL2 SDF SMILES Flexibase

61402127

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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)	2.31	6.56	-28.86	2	5	1	61	288.371	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.7	-10.7	1	5	0	56	287.363	6	↓ MOL2 SDF SMILES Flexibase

61402134

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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)	2.31	6.69	-37	2	5	1	61	288.371	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.48	-12.63	1	5	0	56	287.363	6	↓ MOL2 SDF SMILES Flexibase

61402138

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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)	2.71	7.82	-30.61	2	4	1	52	272.372	5	↓ MOL2 SDF SMILES Flexibase

61402142

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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)	2.71	7.91	-36.92	2	4	1	52	272.372	5	↓ MOL2 SDF SMILES Flexibase

61402155

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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)	2.80	8.15	-37.12	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase

61402159

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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)	2.80	7.76	-39.21	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase

61402164

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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)	3.39	8.55	-30.91	2	4	1	52	286.399	6	↓ MOL2 SDF SMILES Flexibase

61402166

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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)	3.39	8.64	-37.14	2	4	1	52	286.399	6	↓ MOL2 SDF SMILES Flexibase

61402194

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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)	2.38	7.42	-30.66	2	4	1	52	258.345	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.31	-9.55	1	4	0	47	257.337	6	↓ MOL2 SDF SMILES Flexibase

61402200

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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)	2.38	7.47	-37.41	2	4	1	52	258.345	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.2	-10.11	1	4	0	47	257.337	6	↓ MOL2 SDF SMILES Flexibase

61402205

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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)	2.83	8.05	-30.95	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase

61402210

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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)	2.83	8.15	-37.49	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase

61402231

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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)	1.94	6.11	-41.04	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.95	-11.21	1	5	0	56	273.336	6	↓ MOL2 SDF SMILES Flexibase

61402233

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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)	1.94	5.69	-43.42	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.01	-10.15	1	5	0	56	273.336	6	↓ MOL2 SDF SMILES Flexibase

61402239

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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)	2.81	8.57	-39.19	2	4	1	52	286.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.42	-10.19	1	4	0	47	285.391	6	↓ MOL2 SDF SMILES Flexibase

61402243

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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)	2.81	8.16	-41.57	2	4	1	52	286.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.48	-8.61	1	4	0	47	285.391	6	↓ MOL2 SDF SMILES Flexibase

61402245

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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)	1.90	6.29	-38.55	2	4	1	52	244.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.47	-9.91	1	4	0	47	243.31	4	↓ MOL2 SDF SMILES Flexibase

61402250

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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)	1.90	6.37	-43.11	2	4	1	52	244.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.35	-9.33	1	4	0	47	243.31	4	↓ MOL2 SDF SMILES Flexibase

61402252

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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)	2.33	6.95	-38.57	2	4	1	52	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.14	-9.96	1	4	0	47	257.337	4	↓ MOL2 SDF SMILES Flexibase

61402257

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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)	2.33	7.04	-43.05	2	4	1	52	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.02	-9.35	1	4	0	47	257.337	4	↓ MOL2 SDF SMILES Flexibase

61402258

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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)	2.71	7.7	-30.82	2	4	0	52	272.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.65	-9.76	1	4	0	47	271.364	4	↓ MOL2 SDF SMILES Flexibase

61402264

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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)	2.71	7.56	-29.89	2	4	1	52	272.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.35	-8.49	1	4	0	47	271.364	4	↓ MOL2 SDF SMILES Flexibase

61402268

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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)	2.33	7.02	-38.39	2	4	1	52	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.23	-9.98	1	4	0	47	257.337	4	↓ MOL2 SDF SMILES Flexibase

61402272

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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)	2.33	7.02	-43.15	2	4	1	52	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.98	-9.39	1	4	0	47	257.337	4	↓ MOL2 SDF SMILES Flexibase

61402274

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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)	1.89	6.11	-39.39	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.33	-12.93	1	5	0	56	273.336	6	↓ MOL2 SDF SMILES Flexibase

61402279

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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)	1.89	6.19	-40.76	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.14	-10.09	1	5	0	56	273.336	6	↓ MOL2 SDF SMILES Flexibase

61402283

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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)	2.44	6.91	-40.92	2	5	1	61	288.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.75	-11	1	5	0	56	287.363	7	↓ MOL2 SDF SMILES Flexibase

61402285

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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	6.49	-43.31	2	5	1	61	288.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.81	-9.91	1	5	0	56	287.363	7	↓ MOL2 SDF SMILES Flexibase

61402291

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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)	2.30	6.73	-41.87	2	5	1	61	288.371	6	↓ MOL2 SDF SMILES Flexibase

61402297

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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)	2.30	6.32	-44.02	2	5	1	61	288.371	6	↓ MOL2 SDF SMILES Flexibase

61402300

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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)	2.81	8.11	-39.14	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.95	-10.24	1	4	0	47	271.364	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35410
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 = 35410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35410&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": "35410"        

    });
</script>

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