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35636247

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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)	1.97	7.48	-40.27	1	3	1	34	251.375	4	↓ MOL2 SDF SMILES Flexibase

36127972

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44647381
44647383

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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)	-1.68	1.03	-51.35	4	6	1	90	263.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.49	0.87	-59.02	3	6	0	96	262.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.68	0.65	-9.56	3	6	0	88	262.313	4	↓ MOL2 SDF SMILES Flexibase

36127973

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44647381
44647383

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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)	-1.68	1.03	-51.35	4	6	1	90	263.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.49	0.87	-60.19	3	6	0	96	262.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.68	0.65	-9.34	3	6	0	88	262.313	4	↓ MOL2 SDF SMILES Flexibase

36128513

Analogs

38251932
38251933

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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	3.76	-45.5	3	3	1	44	220.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.92	-34.53	3	3	1	43	220.34	4	↓ MOL2 SDF SMILES Flexibase

36128514

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38251932
38251933

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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	3.88	-45.42	3	3	1	44	220.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.87	-33.82	3	3	1	43	220.34	4	↓ MOL2 SDF SMILES Flexibase

36128515

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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)	1.03	2.27	-48.94	3	3	1	44	234.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.54	-33.56	3	3	1	43	234.367	5	↓ MOL2 SDF SMILES Flexibase

36128516

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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)	1.03	3.38	-53.02	3	3	1	44	234.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	4.54	-32.1	3	3	1	43	234.367	5	↓ MOL2 SDF SMILES Flexibase

36128517

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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)	-0.48	5.19	-95.44	4	5	2	65	278.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	3.46	-50.35	3	5	1	64	277.392	6	↓ MOL2 SDF SMILES Flexibase

36128518

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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)	-0.48	5.16	-92.07	4	5	2	65	278.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	3.44	-47.77	3	5	1	64	277.392	6	↓ MOL2 SDF SMILES Flexibase

36128519

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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)	-0.21	5.83	-93.37	4	5	2	65	292.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	4.03	-47.69	3	5	1	64	291.419	7	↓ MOL2 SDF SMILES Flexibase

36128520

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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)	-0.21	5.17	-95.37	4	5	2	65	292.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	2.8	-48.57	3	5	1	64	291.419	7	↓ MOL2 SDF SMILES Flexibase

36132936

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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)	0.18	6.5	-51.03	0	5	-1	73	245.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	6.95	-59.57	1	5	0	75	246.266	3	↓ MOL2 SDF SMILES Flexibase

36132938

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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)	0.18	6.5	-51.05	0	5	-1	73	245.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	6.95	-59.54	1	5	0	75	246.266	3	↓ MOL2 SDF SMILES Flexibase

36132940

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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)	1.21	8.22	-52.13	0	5	-1	73	275.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	8.68	-63.92	1	5	0	75	276.336	6	↓ MOL2 SDF SMILES Flexibase

36132942

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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)	1.21	8.22	-52.11	0	5	-1	73	275.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	8.69	-63.89	1	5	0	75	276.336	6	↓ MOL2 SDF SMILES Flexibase

36132944

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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)	0.20	6.65	-50.64	0	5	-1	73	247.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.68	-11.42	1	5	0	71	248.282	4	↓ MOL2 SDF SMILES Flexibase

36132946

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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)	0.20	6.65	-50.64	0	5	-1	73	247.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.68	-11.42	1	5	0	71	248.282	4	↓ MOL2 SDF SMILES Flexibase

36132948

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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)	0.70	7.44	-57.6	0	5	-1	73	261.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	7.9	-65.75	1	5	0	75	262.309	5	↓ MOL2 SDF SMILES Flexibase

36132950

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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)	0.70	7.44	-57.63	0	5	-1	73	261.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	7.9	-65.75	1	5	0	75	262.309	5	↓ MOL2 SDF SMILES Flexibase

36133660

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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)	-0.29	2.95	-55.41	0	6	-1	90	269.302	4	↓ MOL2 SDF SMILES Flexibase

36133661

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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)	-0.29	3.41	-56.01	0	6	-1	90	269.302	4	↓ MOL2 SDF SMILES Flexibase

36133663

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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)	0.25	4.5	-54.13	0	6	-1	90	297.356	6	↓ MOL2 SDF SMILES Flexibase

36133665

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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)	0.25	4.96	-57.08	0	6	-1	90	297.356	6	↓ MOL2 SDF SMILES Flexibase

36133666

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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)	-0.02	3.74	-53.5	0	6	-1	90	283.329	5	↓ MOL2 SDF SMILES Flexibase

36133668

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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)	-0.02	4.18	-50.88	0	6	-1	90	283.329	5	↓ MOL2 SDF SMILES Flexibase

36134216

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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	5.85	-12.18	0	3	0	33	224.691	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	6.31	-35.96	1	3	1	34	225.699	2	↓ MOL2 SDF SMILES Flexibase

36134218

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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	5.84	-12.18	0	3	0	33	224.691	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	6.3	-35.95	1	3	1	34	225.699	2	↓ MOL2 SDF SMILES Flexibase

36134219

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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)	1.29	6.59	-9.45	0	3	0	33	238.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	7.05	-34.23	1	3	1	34	239.726	3	↓ MOL2 SDF SMILES Flexibase

36134221

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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)	1.29	6.59	-9.47	0	3	0	33	238.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	7.05	-34.23	1	3	1	34	239.726	3	↓ MOL2 SDF SMILES Flexibase

36134222

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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)	1.38	6.37	-10.9	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.83	-33.37	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134224

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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	6.36	-10.04	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.81	-35.06	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134225

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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)	1.38	6.37	-10.08	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.83	-35.11	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134227

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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	6.38	-11.01	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.85	-33.36	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134228

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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	7.64	-10.28	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.1	-32.87	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134230

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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	7.69	-8.69	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.14	-34.2	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134232

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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)	2.26	7.63	-9.51	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.1	-34.8	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134233

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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	7.7	-9.49	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.16	-32.49	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134235

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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)	2.06	8.13	-10.69	0	3	0	33	266.772	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	8.6	-34.94	1	3	1	34	267.78	5	↓ MOL2 SDF SMILES Flexibase

36134236

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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)	2.06	8.13	-10.67	0	3	0	33	266.772	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	8.6	-34.93	1	3	1	34	267.78	5	↓ MOL2 SDF SMILES Flexibase

36136151

Analogs

44647381
44647383

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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)	-0.78	2.64	-47.84	3	4	1	61	206.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.78	2.23	-11.1	2	4	0	59	205.261	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	3.11	-93.74	4	4	2	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

36136153

Analogs

44647381
44647383

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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)	-0.78	2.64	-47.85	3	4	1	61	206.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.78	2.23	-11.52	2	4	0	59	205.261	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	3.11	-93.75	4	4	2	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

36136155

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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)	0.40	4.51	-42.7	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.21	-8.59	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5.1	-89.24	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136156

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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)	0.40	4.33	-45.72	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	3.98	-10.55	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5	-85.45	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136158

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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)	0.40	4.54	-44.34	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.25	-8.81	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	4.82	-86.23	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136159

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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)	0.40	4.5	-43.19	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.2	-10.62	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	4.99	-88.36	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136161

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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)	0.77	5.67	-49.43	3	4	1	61	262.377	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	6.14	-84.81	4	4	2	62	263.385	6	↓ MOL2 SDF SMILES Flexibase

36136163

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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)	0.77	5.67	-49.43	3	4	1	61	262.377	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	6.14	-84.76	4	4	2	62	263.385	6	↓ MOL2 SDF SMILES Flexibase

36136169

Analogs

43708161
43708162
43708163

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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)	-0.51	3.3	-50.92	3	4	1	61	220.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.51	3.77	-92.67	4	4	2	62	221.304	3	↓ MOL2 SDF SMILES Flexibase

36136171

Analogs

43600131
43600132
43708161
43708162
43708163

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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)	-0.51	3.3	-50.89	3	4	1	61	220.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.51	3.77	-92.63	4	4	2	62	221.304	3	↓ MOL2 SDF SMILES Flexibase

36136179

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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)	1.27	6.45	-49.91	3	4	1	61	276.404	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	6.92	-83.85	4	4	2	62	277.412	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20378
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 = 20378 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20378&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": "20378"        

    });
</script>

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