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55064978

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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)	0.41	2.85	-98.69	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.93	-43.27	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.49	-1.71	2	4	0	42	241.379	3	↓ MOL2 SDF SMILES Flexibase

55064981

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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)	0.41	2.87	-97.78	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.97	-43.43	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.58	-1.62	2	4	0	42	241.379	3	↓ MOL2 SDF SMILES Flexibase

55064983

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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)	0.41	2.23	-96.95	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.12	-1.64	2	4	0	42	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	1.93	-32.9	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

55064984

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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)	0.41	2.23	-96.76	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.05	-1.69	2	4	0	42	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.35	-41.9	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

55065705

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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)	1.69	5.31	-91.16	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.68	-0.88	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.46	-34.63	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55065708

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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)	1.69	5.28	-90.95	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.63	-0.91	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.43	-34.59	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55065711

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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)	1.69	4.83	-91.03	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	1.87	-1.02	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.98	-35.32	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55065713

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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)	1.69	4.79	-90.94	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	1.81	-1.09	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.92	-35.39	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55065859

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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)	1.32	4.48	-91.86	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	1.77	-1.06	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.62	-35.98	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55065862

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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)	1.32	4.44	-91.72	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	1.72	-1.12	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.59	-35.99	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55065865

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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)	1.32	3.98	-91.7	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	0.92	-1.17	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.14	-36.67	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55065867

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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)	1.32	3.95	-91.66	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.07	-36.68	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	0.86	-1.21	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase

55066146

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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	6.03	-92.68	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	3.43	-0.77	1	4	0	28	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.26	-32.73	2	4	1	29	284.468	6	↓ MOL2 SDF SMILES Flexibase

55066149

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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	5.56	-92.39	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	3.67	-36.04	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	2.13	-1.42	1	4	0	28	283.46	6	↓ MOL2 SDF SMILES Flexibase

55066152

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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	5.5	-92.84	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	3.61	-36.23	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.38	-33.11	2	4	1	29	284.468	6	↓ MOL2 SDF SMILES Flexibase

55066153

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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	6.09	-91.9	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	2.68	-1.3	1	4	0	28	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.54	-30.21	2	4	1	29	284.468	6	↓ MOL2 SDF SMILES Flexibase

55069464

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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)	0.90	1.64	-32.49	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	-0.28	-3.59	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55069467

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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)	0.90	1.63	-32.52	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	-0.24	-3.63	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55069469

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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)	0.90	1.27	-33.37	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	-0.56	-3.88	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55069472

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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)	0.90	1.26	-33.28	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	-0.62	-3.92	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55078630

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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)	0.32	3.2	-99.72	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	2.82	-34.5	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	1.22	-43.46	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

55078634

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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)	0.32	2.57	-98.9	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.29	-1.72	2	4	0	42	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.6	-41.83	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

55078637

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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)	0.32	2.46	-99.5	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.49	-42.13	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	1.79	-32.63	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

55078641

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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)	0.32	3.19	-100.44	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.3	-1.99	2	4	0	42	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	2.28	-31.98	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

55079172

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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	5.61	-93.15	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	2.88	-1.04	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.64	-34.53	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55079176

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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	5.16	-93.21	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	1.74	-1.62	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.19	-35.42	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55079180

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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	5.07	-93.34	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	1.99	-1.13	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.1	-35.46	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55079183

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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	5.68	-93.09	3	4	2	34	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	2.28	-1.54	1	4	0	28	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.74	-34.55	2	4	1	32	270.441	5	↓ MOL2 SDF SMILES Flexibase

55079263

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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	4.77	-94.23	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.99	-1.14	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.85	-35.93	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55079265

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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)	1.23	4.3	-94.04	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.13	-1.33	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.34	-36.66	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55079268

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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)	1.23	4.23	-94.03	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.63	-1.8	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.26	-36.79	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55079271

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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)	1.23	4.77	-93.94	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.24	-1.8	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.8	-36	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase

55079406

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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)	2.11	6.38	-94.88	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.39	-35.1	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	5.61	-34.82	2	4	1	29	284.468	6	↓ MOL2 SDF SMILES Flexibase

55079408

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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)	2.11	5.91	-94.54	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	2.38	-1.49	1	4	0	28	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	3.92	-35.98	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase

55079410

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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)	2.11	5.83	-95.15	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.71	-35.12	2	4	1	29	284.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	2.74	-1.02	1	4	0	28	283.46	6	↓ MOL2 SDF SMILES Flexibase

55079411

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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)	2.11	6.42	-94.36	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.45	-35.02	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.91	-31.99	2	4	1	29	284.468	6	↓ MOL2 SDF SMILES Flexibase

55080781

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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)	0.82	1.98	-34.3	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	0.01	-3.73	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55080787

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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)	0.82	1.61	-35.08	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-0.37	-4.02	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55080788

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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)	0.82	1.54	-35.21	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-0.43	-4.05	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

55080791

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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)	0.82	1.98	-34.33	2	4	1	37	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	0.01	-3.72	1	4	0	36	242.363	3	↓ MOL2 SDF SMILES Flexibase

42462016

Analogs

36305123
36305126
36305129
36305132
36305135

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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)	0.39	2.49	-97.34	4	4	2	45	243.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	0.35	-43.44	3	4	1	43	242.387	2	↓ MOL2 SDF SMILES Flexibase

42462018

Analogs

36305123
36305126
36305129
36305132
36305135

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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)	0.39	1.87	-95.72	4	4	2	45	243.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	-0.26	-41.96	3	4	1	43	242.387	2	↓ MOL2 SDF SMILES Flexibase

42462020

Analogs

36305123
36305126
36305129
36305132
36305135

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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)	0.39	1.76	-96.17	4	4	2	45	243.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	-0.37	-42.26	3	4	1	43	242.387	2	↓ MOL2 SDF SMILES Flexibase

42462022

Analogs

36305123
36305126
36305129
36305132
36305135

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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)	0.39	2.48	-97.26	4	4	2	45	243.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	0.36	-43.41	3	4	1	43	242.387	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 391762
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 = 391762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=391762&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": "391762"        

    });
</script>

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