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ZINC Item

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19440512

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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)	2.57	5.77	-104.4	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	3.43	-44.41	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.38	-32.56	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

19440514

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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)	2.57	5.53	-104.64	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	3.11	-44.89	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.16	-32.77	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

62964677

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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	3.22	-96.57	4	3	2	35	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	0.85	-43.11	3	3	1	34	254.442	3	↓ MOL2 SDF SMILES Flexibase

62964678

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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	4.92	-99.65	4	3	2	35	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	2.53	-41.54	3	3	1	34	254.442	3	↓ MOL2 SDF SMILES Flexibase

62964898

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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)	1.76	3.74	-33.68	3	3	1	34	240.415	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	1.62	-39.95	3	3	1	34	240.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	4.03	-88.8	4	3	2	35	241.423	2	↓ MOL2 SDF SMILES Flexibase

62964899

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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)	1.76	3.74	-33.53	3	3	1	34	240.415	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	1.66	-39.79	3	3	1	34	240.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	4.04	-89.26	4	3	2	35	241.423	2	↓ MOL2 SDF SMILES Flexibase

62964936

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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)	3.05	5.9	-33.12	2	3	1	20	268.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.23	-32	2	3	1	23	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	6.63	-90.61	3	3	2	24	269.477	4	↓ MOL2 SDF SMILES Flexibase

62964937

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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)	3.05	6.7	-28.68	2	3	1	20	268.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.29	-31.54	2	3	1	23	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.68	-85.81	3	3	2	24	269.477	4	↓ MOL2 SDF SMILES Flexibase

62964938

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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)	3.05	6.66	-29.65	2	3	1	20	268.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.3	-31.78	2	3	1	23	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.69	-91.9	3	3	2	24	269.477	4	↓ MOL2 SDF SMILES Flexibase

62964939

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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)	3.05	5.88	-28.31	2	3	1	20	268.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.74	-32.88	2	3	1	23	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.14	-91.06	3	3	2	24	269.477	4	↓ MOL2 SDF SMILES Flexibase

62965283

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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)	2.67	5.77	-84.29	3	3	2	24	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	3.38	-34.23	2	3	1	23	254.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5	-32.86	2	3	1	20	254.442	3	↓ MOL2 SDF SMILES Flexibase

62965284

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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)	2.67	6.88	-96.02	3	3	2	24	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.83	-27.96	2	3	1	20	254.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.48	-31.67	2	3	1	23	254.442	3	↓ MOL2 SDF SMILES Flexibase

62965285

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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)	2.67	6.86	-93.06	3	3	2	24	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.8	-29.6	2	3	1	20	254.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.47	-33.26	2	3	1	23	254.442	3	↓ MOL2 SDF SMILES Flexibase

62965286

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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)	2.67	6.3	-91.71	3	3	2	24	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	3.91	-34.22	2	3	1	23	254.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.99	-28.04	2	3	1	20	254.442	3	↓ MOL2 SDF SMILES Flexibase

62965335

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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)	3.55	6.67	-33.27	2	3	1	20	282.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5	-32.58	2	3	1	23	282.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.4	-91.89	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase

62965336

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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)	3.55	7.44	-28.56	2	3	1	20	282.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.07	-30.8	2	3	1	23	282.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.48	-96.26	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase

62965337

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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)	3.55	7.43	-30.01	2	3	1	20	282.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.06	-32.34	2	3	1	23	282.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.46	-93.34	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase

62965338

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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)	3.55	6.65	-28.63	2	3	1	20	282.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.5	-33.45	2	3	1	23	282.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.9	-92.47	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase

62968181

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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	3.28	-30.18	2	3	1	28	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.69	-102.31	3	3	2	29	242.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	3.34	-35.37	2	3	1	28	241.399	2	↓ MOL2 SDF SMILES Flexibase

62968182

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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	3.36	-30.06	2	3	1	28	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	3.34	-35.91	2	3	1	28	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.75	-103.18	3	3	2	29	242.407	2	↓ MOL2 SDF SMILES Flexibase

62968283

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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)	3.01	4.38	-33.23	2	3	1	28	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	4.71	-30.69	2	3	1	28	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.75	-102.63	3	3	2	29	270.461	4	↓ MOL2 SDF SMILES Flexibase

62968284

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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)	3.01	4.33	-33.73	2	3	1	28	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.8	-103.49	3	3	2	29	270.461	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	4.61	-30.27	2	3	1	28	269.453	4	↓ MOL2 SDF SMILES Flexibase

62978309

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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)	3.03	4.21	-95.56	4	3	2	35	283.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	2.19	-44.14	3	3	1	34	282.496	5	↓ MOL2 SDF SMILES Flexibase

62978310

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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)	3.03	6.48	-101.62	4	3	2	35	283.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.29	-47.11	3	3	1	34	282.496	5	↓ MOL2 SDF SMILES Flexibase

62978906

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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)	2.52	4.76	-31.65	3	3	1	34	268.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	2.96	-39.45	3	3	1	34	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.08	-88.2	4	3	2	35	269.477	4	↓ MOL2 SDF SMILES Flexibase

62978907

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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)	2.52	4.79	-31.89	3	3	1	34	268.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	2.9	-39.87	3	3	1	34	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.05	-93.47	4	3	2	35	269.477	4	↓ MOL2 SDF SMILES Flexibase

62978922

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	7.67	-90.37	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.23	-33.55	2	3	1	20	296.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	5.54	-31.78	2	3	1	23	296.523	6	↓ MOL2 SDF SMILES Flexibase

62978923

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	8.77	-93.97	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.6	-30.31	2	3	1	23	296.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.98	-28.52	2	3	1	20	296.523	6	↓ MOL2 SDF SMILES Flexibase

62978924

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	8.78	-87.11	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.63	-31.27	2	3	1	23	296.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.94	-29.41	2	3	1	20	296.523	6	↓ MOL2 SDF SMILES Flexibase

62978925

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	8.24	-90.43	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.21	-28.61	2	3	1	20	296.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.06	-32.91	2	3	1	23	296.523	6	↓ MOL2 SDF SMILES Flexibase

62979044

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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)	3.43	6.95	-83.52	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	4.91	-34.12	2	3	1	23	282.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.15	-32.39	2	3	1	20	282.496	5	↓ MOL2 SDF SMILES Flexibase

62979045

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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)	3.43	6.93	-83.93	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	4.78	-34.06	2	3	1	23	282.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.05	-31.93	2	3	1	20	282.496	5	↓ MOL2 SDF SMILES Flexibase

37240703

Analogs

44683923
44683925
45650188
45650190

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	7.3	-31.14	2	2	1	16	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	4.86	-0.61	1	2	0	15	238.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	8.52	-111.58	3	2	2	21	240.435	4	↓ MOL2 SDF SMILES Flexibase

37240705

Analogs

44683923
44683925
45650188
45650190

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	7.22	-31.26	2	2	1	16	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	4.89	-0.31	1	2	0	15	238.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	8.39	-110.7	3	2	2	21	240.435	4	↓ MOL2 SDF SMILES Flexibase

37240707

Analogs

44683923
44683925
45650188
45650190

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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)	3.54	6.54	-30.93	2	2	1	16	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	4.1	-0.75	1	2	0	15	224.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.76	-109.32	3	2	2	21	226.408	3	↓ MOL2 SDF SMILES Flexibase

37240709

Analogs

44683923
44683925
45650188
45650190

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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)	3.54	6.46	-31.05	2	2	1	16	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	4.12	-0.45	1	2	0	15	224.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.63	-108.49	3	2	2	21	226.408	3	↓ MOL2 SDF SMILES Flexibase

37240711

Analogs

44683923
44683925
45650188
45650190

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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	5.62	-30.87	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	3.18	-0.96	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.91	-108.74	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase

37240713

Analogs

44683923
44683925
45650188
45650190

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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	5.56	-30.78	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	3.15	-0.64	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.84	-107.86	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase

37240720

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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)	2.25	4.89	-29.79	3	2	1	30	197.346	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	5.16	-113.36	4	2	2	32	198.354	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	2.74	-40.76	3	2	1	31	197.346	1	↓ MOL2 SDF SMILES Flexibase

37240722

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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)	2.25	4.82	-31.36	3	2	1	30	197.346	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	5.1	-112.99	4	2	2	32	198.354	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	2.68	-42.35	3	2	1	31	197.346	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48363
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 = 48363 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48363&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": "48363"        

    });
</script>

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