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ZINC Item

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54714916

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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)	1.84	7.6	-36.86	1	3	1	25	259.801	3	↓ MOL2 SDF SMILES Flexibase

54714917

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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)	1.84	7.64	-36.02	1	3	1	25	259.801	3	↓ MOL2 SDF SMILES Flexibase

54714918

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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)	1.84	7.69	-36.11	1	3	1	25	259.801	3	↓ MOL2 SDF SMILES Flexibase

54714919

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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)	1.84	7.69	-36.93	1	3	1	25	259.801	3	↓ MOL2 SDF SMILES Flexibase

61296511

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43605374
43605376

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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)	0.57	6.67	-85.53	3	4	2	41	255.406	5	↓ MOL2 SDF SMILES Flexibase

61296514

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43605374
43605376

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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)	0.57	6.7	-85.54	3	4	2	41	255.406	5	↓ MOL2 SDF SMILES Flexibase

61296517

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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)	1.46	6.47	-80.93	3	4	2	41	269.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	6.55	-33.52	2	4	1	37	268.425	4	↓ MOL2 SDF SMILES Flexibase

61296522

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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)	1.46	6.49	-81.38	3	4	2	41	269.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	6.61	-33.18	2	4	1	37	268.425	4	↓ MOL2 SDF SMILES Flexibase

61317669

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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)	1.08	5.66	-81.55	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.69	-40.25	2	4	1	37	254.398	3	↓ MOL2 SDF SMILES Flexibase

61317671

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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)	1.08	5.65	-81.86	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.75	-33.61	2	4	1	37	254.398	3	↓ MOL2 SDF SMILES Flexibase

61491588

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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)	2.09	7.83	-43.22	1	3	1	25	304.252	3	↓ MOL2 SDF SMILES Flexibase

61491591

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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)	2.09	7.85	-36.36	1	3	1	25	304.252	3	↓ MOL2 SDF SMILES Flexibase

61491593

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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)	2.09	7.86	-36.21	1	3	1	25	304.252	3	↓ MOL2 SDF SMILES Flexibase

61491597

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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)	2.09	7.86	-42.62	1	3	1	25	304.252	3	↓ MOL2 SDF SMILES Flexibase

62948552

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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)	1.25	5.01	-101.26	3	2	2	21	170.3	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.61	-35.19	2	2	1	20	169.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.35	-0.88	1	2	0	15	168.284	1	↓ MOL2 SDF SMILES Flexibase

62948553

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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)	1.25	5.3	-101.71	3	2	2	21	170.3	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.89	-34.21	2	2	1	20	169.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.61	-0.9	1	2	0	15	168.284	1	↓ MOL2 SDF SMILES Flexibase

62948554

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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)	1.25	5.3	-101.79	3	2	2	21	170.3	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.88	-34.43	2	2	1	20	169.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.61	-1.24	1	2	0	15	168.284	1	↓ MOL2 SDF SMILES Flexibase

62948555

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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)	1.25	4.96	-101.1	3	2	2	21	170.3	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.62	-35.38	2	2	1	20	169.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.37	-1.1	1	2	0	15	168.284	1	↓ MOL2 SDF SMILES Flexibase

62948744

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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)	1.58	5.14	-100.05	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.71	-0.85	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	2.97	-36.14	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

62948745

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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)	1.58	5.42	-100.65	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.27	-35.2	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.99	-0.89	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948746

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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)	1.58	5.75	-101.3	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.54	-34.62	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	2.26	-1.07	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948747

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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)	1.58	5.46	-100.86	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.99	-1.04	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.25	-35.49	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

62948748

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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)	2.12	6.03	-98.79	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.12	-35.91	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	2.85	-0.78	1	2	0	15	196.338	2	↓ MOL2 SDF SMILES Flexibase

62948749

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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)	2.12	6.02	-101.34	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	3.01	-0.69	1	2	0	15	196.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.15	-35.59	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

62948760

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	5.57	-102.73	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.25	-35.41	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	1.99	-0.97	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948761

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	5.64	-102.71	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.23	-35.39	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	1.96	-0.96	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948858

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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)	0.34	1.85	-33.52	3	4	1	46	226.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	3.1	-99.41	4	4	2	50	227.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	1.03	-37.8	3	4	1	49	226.344	2	↓ MOL2 SDF SMILES Flexibase

62948859

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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)	0.34	2.11	-33.52	3	4	1	46	226.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	3.39	-98.85	4	4	2	50	227.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	1.32	-36.19	3	4	1	49	226.344	2	↓ MOL2 SDF SMILES Flexibase

62948860

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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)	0.34	2.14	-31.96	3	4	1	46	226.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	3.42	-104.63	4	4	2	50	227.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	1.35	-40.83	3	4	1	49	226.344	2	↓ MOL2 SDF SMILES Flexibase

62948861

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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)	0.34	1.89	-31.81	3	4	1	46	226.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	3.14	-105.06	4	4	2	50	227.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	1.08	-42.23	3	4	1	49	226.344	2	↓ MOL2 SDF SMILES Flexibase

62949050

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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	4.74	-95.43	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.2	-33.71	2	3	1	20	226.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.46	-36.57	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase

62949051

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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	4.43	-90.53	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.09	-36.75	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.89	-35.95	2	3	1	20	226.388	3	↓ MOL2 SDF SMILES Flexibase

62949052

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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	5.16	-90.41	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.48	-36.65	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.91	-30.47	2	3	1	20	226.388	3	↓ MOL2 SDF SMILES Flexibase

62949053

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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)	1.27	4.84	-91.1	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.14	-37.48	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.6	-30.09	2	3	1	20	226.388	3	↓ MOL2 SDF SMILES Flexibase

62965803

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43327546
43327547

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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)	0.32	1.98	-30.15	2	3	1	20	198.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.9	-37.42	2	3	1	23	198.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	3.32	-87.75	3	3	2	24	199.342	2	↓ MOL2 SDF SMILES Flexibase

62965804

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43327546
43327547

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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)	0.32	2.01	-30.82	2	3	1	20	198.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.93	-37.46	2	3	1	23	198.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	-0.41	-1.55	1	3	0	19	197.326	2	↓ MOL2 SDF SMILES Flexibase

62965966

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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)	1.00	2.47	-31.53	2	3	1	20	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.32	-36.46	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.07	-1.34	1	3	0	19	211.353	2	↓ MOL2 SDF SMILES Flexibase

62965967

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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)	1.00	2.74	-31.42	2	3	1	20	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.61	-35.44	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.33	-1.37	1	3	0	19	211.353	2	↓ MOL2 SDF SMILES Flexibase

62965968

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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)	1.00	2.74	-30.47	2	3	1	20	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.61	-35.84	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.33	-1.58	1	3	0	19	211.353	2	↓ MOL2 SDF SMILES Flexibase

62965969

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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)	1.00	2.46	-30.75	2	3	1	20	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.25	-36.2	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	-0.02	-1.38	1	3	0	19	211.353	2	↓ MOL2 SDF SMILES Flexibase

62980218

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43327546
43327547

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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)	1.07	2.25	-37.87	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	0.92	-1.15	1	3	0	19	225.38	4	↓ MOL2 SDF SMILES Flexibase

62980219

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43327546
43327547

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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)	1.07	2.28	-37.18	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	0.95	-1.07	1	3	0	19	225.38	4	↓ MOL2 SDF SMILES Flexibase

62980725

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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)	1.75	3.5	-30.59	2	3	1	20	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	1.4	-0.65	1	3	0	19	239.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.63	-35.82	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase

62980726

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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)	1.75	3.47	-30.98	2	3	1	20	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	1.35	-1.08	1	3	0	19	239.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.7	-35.96	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase

69520478

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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)	2.14	6.33	-31.94	1	2	1	8	229.775	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	3.92	-1.81	0	2	0	6	228.767	3	↓ MOL2 SDF SMILES Flexibase

69520481

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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)	2.14	6.42	-31.08	1	2	1	8	229.775	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.02	-1.95	0	2	0	6	228.767	3	↓ MOL2 SDF SMILES Flexibase

69741391

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Popular Name: tert-butyl tert-butyl

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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)	2.19	5.32	-39.7	3	7	1	75	341.476	6	↓ MOL2 SDF SMILES Flexibase

69741394

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Popular Name: tert-butyl tert-butyl

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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)	2.19	5.34	-39.78	3	7	1	75	341.476	6	↓ MOL2 SDF SMILES Flexibase

65575406

Analogs

45689233
45689235

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	6.01	-34.01	1	4	1	34	241.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.59	-4.93	0	4	0	33	240.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	8.23	-106.91	2	4	2	35	242.363	5	↓ MOL2 SDF SMILES Flexibase

65575407

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45689233
45689235

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	6.01	-33.95	1	4	1	34	241.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.59	-4.91	0	4	0	33	240.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	8.23	-106.97	2	4	2	35	242.363	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147506
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 = 147506 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147506&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": "147506"        

    });
</script>

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