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ZINC Item

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71507579

Analogs

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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)	0.26	2.53	-88.33	4	3	2	35	199.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.19	-43.36	3	3	1	34	198.334	1	↓ MOL2 SDF SMILES Flexibase

71507580

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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)	0.26	2.71	-90.22	4	3	2	35	199.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.35	-42.29	3	3	1	34	198.334	1	↓ MOL2 SDF SMILES Flexibase

71507581

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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)	0.26	2.51	-86.43	4	3	2	35	199.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.14	-42.54	3	3	1	34	198.334	1	↓ MOL2 SDF SMILES Flexibase

71507582

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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)	0.26	2.38	-87.14	4	3	2	35	199.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0	-43.37	3	3	1	34	198.334	1	↓ MOL2 SDF SMILES Flexibase

71518330

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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	3.21	-88.04	4	3	2	35	213.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	0.95	-43.26	3	3	1	34	212.361	2	↓ MOL2 SDF SMILES Flexibase

71518331

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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	3.39	-89.77	4	3	2	35	213.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	1.12	-42.16	3	3	1	34	212.361	2	↓ MOL2 SDF SMILES Flexibase

71518332

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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	3.19	-86	4	3	2	35	213.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	0.91	-42.29	3	3	1	34	212.361	2	↓ MOL2 SDF SMILES Flexibase

71518333

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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	3.06	-86.84	4	3	2	35	213.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	0.77	-43.16	3	3	1	34	212.361	2	↓ MOL2 SDF SMILES Flexibase

19434850

Analogs

36170656
36170657
36170658
36170659
36170726

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	5.45	-101.4	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.13	-44.36	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.03	-125.21	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

19434852

Analogs

36170656
36170657
36170658
36170659
36170726

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.19	-113.65	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.89	-43.22	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.42	-115.78	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

19434854

Analogs

36170656
36170657
36170658
36170659
36170726

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.33	-111.3	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.01	-42.54	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.47	-115.45	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

19434856

Analogs

36170656
36170657
36170658
36170659
36170726

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	5.31	-101.14	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	2.94	-44.59	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.85	-125.5	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

19435306

Analogs

36170663
36170664
36170665
36170666
36170841

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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	3.98	-102.02	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	1.52	-42.97	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.4	-116.03	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

19435308

Analogs

36170663
36170664
36170665
36170666
36170841

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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	4.01	-109.5	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	1.53	-41.61	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.34	-112.99	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

19435309

Analogs

36170663
36170664
36170665
36170666
36170841

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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	4.01	-109.4	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	1.53	-41.6	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.34	-112.91	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

19435311

Analogs

36170663
36170664
36170665
36170666
36170841

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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	3.38	-100.51	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	0.92	-44.39	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.95	-120.7	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

19441022

Analogs

36170852
42461735
45665813

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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)	1.39	4.11	-98.79	4	3	2	35	227.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.8	-43.78	3	3	1	34	226.388	3	↓ MOL2 SDF SMILES Flexibase

19450374

Analogs

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Popular Name: isopropyl isopropyl

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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)	2.74	7.79	-34.86	1	4	1	34	269.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.57	-5.29	0	4	0	33	268.401	5	↓ MOL2 SDF SMILES Flexibase

36128211

Analogs

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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)	1.51	2.42	-117.42	5	4	2	56	299.503	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	0.65	-48.66	4	4	1	54	298.495	5	↓ MOL2 SDF SMILES Flexibase

36128213

Analogs

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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)	1.51	2.36	-114.7	5	4	2	56	299.503	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	0.71	-48.05	4	4	1	54	298.495	5	↓ MOL2 SDF SMILES Flexibase

36128214

Analogs

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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)	1.51	2.4	-117.21	5	4	2	56	299.503	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	0.69	-46.69	4	4	1	54	298.495	5	↓ MOL2 SDF SMILES Flexibase

36128215

Analogs

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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)	1.51	2.53	-109.74	5	4	2	56	299.503	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.1	-48.95	4	4	1	54	298.495	5	↓ MOL2 SDF SMILES Flexibase

36128217

Analogs

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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	0.48	-110.99	5	4	2	56	243.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-1.3	-45.92	4	4	1	54	242.387	4	↓ MOL2 SDF SMILES Flexibase

36128219

Analogs

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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	0.42	-112.84	5	4	2	56	243.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-1.3	-46.24	4	4	1	54	242.387	4	↓ MOL2 SDF SMILES Flexibase

36128220

Analogs

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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	0.43	-113.27	5	4	2	56	243.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-1.27	-46.41	4	4	1	54	242.387	4	↓ MOL2 SDF SMILES Flexibase

36128221

Analogs

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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	0.41	-111.78	5	4	2	56	243.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-1.34	-46.84	4	4	1	54	242.387	4	↓ MOL2 SDF SMILES Flexibase

36128227

Analogs

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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	1.02	-113.49	5	4	2	56	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-0.74	-47.32	4	4	1	54	256.414	4	↓ MOL2 SDF SMILES Flexibase

36128228

Analogs

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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	1.01	-111.92	5	4	2	56	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-0.65	-47.71	4	4	1	54	256.414	4	↓ MOL2 SDF SMILES Flexibase

36128229

Analogs

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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	1.02	-114.54	5	4	2	56	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-0.71	-46.53	4	4	1	54	256.414	4	↓ MOL2 SDF SMILES Flexibase

36128230

Analogs

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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	0.86	-114.24	5	4	2	56	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-0.87	-46.58	4	4	1	54	256.414	4	↓ MOL2 SDF SMILES Flexibase

36128231

Analogs

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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)	0.87	1.67	-114.57	5	4	2	56	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.08	-47.71	4	4	1	54	270.441	5	↓ MOL2 SDF SMILES Flexibase

36128232

Analogs

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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)	0.87	1.64	-112.67	5	4	2	56	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.02	-47.84	4	4	1	54	270.441	5	↓ MOL2 SDF SMILES Flexibase

36128233

Analogs

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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)	0.87	1.67	-115.17	5	4	2	56	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.05	-46.58	4	4	1	54	270.441	5	↓ MOL2 SDF SMILES Flexibase

36128234

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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)	0.87	1.4	-115.66	5	4	2	56	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.33	-47.21	4	4	1	54	270.441	5	↓ MOL2 SDF SMILES Flexibase

36128235

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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)	1.43	2.42	-114.98	5	4	2	56	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	0.67	-47.76	4	4	1	54	284.468	6	↓ MOL2 SDF SMILES Flexibase

36128236

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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)	1.43	2.39	-113.2	5	4	2	56	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	0.73	-47.77	4	4	1	54	284.468	6	↓ MOL2 SDF SMILES Flexibase

36128237

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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)	1.43	2.42	-115.55	5	4	2	56	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	0.71	-46.65	4	4	1	54	284.468	6	↓ MOL2 SDF SMILES Flexibase

36128238

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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)	1.43	2.17	-116.32	5	4	2	56	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	0.43	-47.38	4	4	1	54	284.468	6	↓ MOL2 SDF SMILES Flexibase

36874826

Analogs

19507961
19636728
21953549

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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)	1.57	5.11	-95.6	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.85	-39.59	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.84	-118.53	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase

36874827

Analogs

19507961
19636728
21953549

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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)	1.57	5.39	-98.57	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	3.1	-41.75	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.78	-118.28	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase

36874828

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19507961
19636728
21953549

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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)	1.57	4.73	-96.1	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.46	-40.72	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.38	-121.06	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase

36874829

Analogs

19507961
19636728
21953549

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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)	1.57	4.46	-96.83	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.19	-41.1	3	3	1	34	240.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.12	-121.17	4	3	2	35	241.423	3	↓ MOL2 SDF SMILES Flexibase

36875034

Analogs

19507961
19636728
21953549

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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)	2.54	5.96	-98.02	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	3.69	-41.07	3	3	1	34	282.496	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.61	-123.96	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase

36875035

Analogs

19507961
19636728
21953549

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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)	2.54	6.82	-94.43	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.56	-44.36	3	3	1	34	282.496	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.01	-116.79	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase

36875272

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19507961
19636728
21953549

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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)	0.50	3.75	-94.48	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	3.4	-116.42	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	1.39	-39.21	3	3	1	34	212.361	1	↓ MOL2 SDF SMILES Flexibase

36875273

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19507961
19636728
21953549

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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)	0.50	4.06	-98.49	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	3.35	-116.58	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	1.69	-41.75	3	3	1	34	212.361	1	↓ MOL2 SDF SMILES Flexibase

36875274

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19507961
19636728
21953549

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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)	0.50	3.4	-95.5	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	2.95	-119.43	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	1.04	-40.7	3	3	1	34	212.361	1	↓ MOL2 SDF SMILES Flexibase

36875275

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19507961
19636728
21953549

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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)	0.50	3.16	-95.7	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	2.72	-118.77	4	3	2	35	213.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	0.8	-40.76	3	3	1	34	212.361	1	↓ MOL2 SDF SMILES Flexibase

36878936

Analogs

19507961
19636728
21953549

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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)	1.19	4.4	-95.22	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	2.02	-39.66	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.05	-117.83	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

36878938

Analogs

19507961
19636728
21953549

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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)	1.19	4.71	-98.94	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	2.33	-41.91	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.99	-117.62	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27381
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 = 27381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27381&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": "27381"        

    });
</script>

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