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ZINC Item

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54714576

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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	5.45	-11.99	1	4	0	49	272.776	4	↓ MOL2 SDF SMILES Flexibase

54714577

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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	5.45	-12.39	1	4	0	49	272.776	4	↓ MOL2 SDF SMILES Flexibase

54777512

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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)	0.80	6.66	-24.3	2	6	0	79	355.504	8	↓ MOL2 SDF SMILES Flexibase

54777513

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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)	0.80	6.66	-22.7	2	6	0	79	355.504	8	↓ MOL2 SDF SMILES Flexibase

60555181

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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)	1.74	5.46	-10.3	1	5	0	59	268.357	4	↓ MOL2 SDF SMILES Flexibase

61295330

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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)	0.11	4.45	-52.03	3	5	1	66	268.381	6	↓ MOL2 SDF SMILES Flexibase

61295336

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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	4.25	-43.08	3	5	1	66	282.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	4.36	-11.37	2	5	0	61	281.4	5	↓ MOL2 SDF SMILES Flexibase

61317327

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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)	0.62	3.41	-44.14	3	5	1	66	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.51	-11.76	2	5	0	61	267.373	4	↓ MOL2 SDF SMILES Flexibase

61490652

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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)	1.63	5.62	-12.12	1	4	0	49	317.227	4	↓ MOL2 SDF SMILES Flexibase

61490655

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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)	1.63	5.63	-9.85	1	4	0	49	317.227	4	↓ MOL2 SDF SMILES Flexibase

70087628

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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)	0.79	3.5	-51.59	4	5	1	77	282.408	5	↓ MOL2 SDF SMILES Flexibase

41073422

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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)	-0.74	5.13	-61.32	1	7	-1	99	283.304	6	↓ MOL2 SDF SMILES Flexibase

70202561

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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)	-0.12	3.31	-55.93	4	5	1	77	268.381	6	↓ MOL2 SDF SMILES Flexibase

70316688

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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)	-0.22	3.24	-60.77	4	5	1	77	268.381	5	↓ MOL2 SDF SMILES Flexibase

70316689

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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)	-0.22	3.24	-59.52	4	5	1	77	268.381	5	↓ MOL2 SDF SMILES Flexibase

48977792

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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)	1.51	5.14	-11.99	1	5	0	59	309.193	3	↓ MOL2 SDF SMILES Flexibase

48977795

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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)	1.51	5.13	-12.22	1	5	0	59	309.193	3	↓ MOL2 SDF SMILES Flexibase

49286451

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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)	2.02	4.53	-13.1	2	5	0	61	330.226	4	↓ MOL2 SDF SMILES Flexibase

41591817

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Popular Name: ethyl ethyl

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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)	1.16	4.37	-11.01	1	5	0	59	240.303	4	↓ MOL2 SDF SMILES Flexibase

37828366

Analogs

61721471
61721472
61721473
61721474
37460949

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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)	1.11	8.08	-65.04	1	5	0	65	268.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.14	-44.43	2	5	1	62	269.365	4	↓ MOL2 SDF SMILES Flexibase

37828367

Analogs

61721471
61721472
61721473
61721474
37460949

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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)	1.11	8.16	-70	1	5	0	65	268.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.17	-40.47	2	5	1	62	269.365	4	↓ MOL2 SDF SMILES Flexibase

37828368

Analogs

61721471
61721472
61721473
61721474
37460949

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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)	1.11	8.17	-70.47	1	5	0	65	268.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.17	-40.52	2	5	1	62	269.365	4	↓ MOL2 SDF SMILES Flexibase

37828369

Analogs

61721471
61721472
61721473
61721474
37460949

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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)	1.11	8.06	-64.69	1	5	0	65	268.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.14	-44.42	2	5	1	62	269.365	4	↓ MOL2 SDF SMILES Flexibase

37831433

Analogs

37012588
37012564
37012572

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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)	0.91	5.01	-12.38	1	4	0	49	258.749	4	↓ MOL2 SDF SMILES Flexibase

37831434

Analogs

37012590
37012589
37012574
35229176
37012565

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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	4.82	-12.81	1	4	0	49	258.749	3	↓ MOL2 SDF SMILES Flexibase

37831435

Analogs

37012590
37012589
37012574
35229176
37012565

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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	4.82	-10.44	1	4	0	49	258.749	3	↓ MOL2 SDF SMILES Flexibase

37831436

Analogs

37012594
37012593
37012577
37012576
37012569

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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)	1.88	6	-13.27	1	4	0	49	331.254	4	↓ MOL2 SDF SMILES Flexibase

37831437

Analogs

37012594
37012593
37012577
37012576
37012569

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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)	1.88	6	-10.65	1	4	0	49	331.254	4	↓ MOL2 SDF SMILES Flexibase

37831438

Analogs

37012595

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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	6.56	-13.95	1	4	0	49	286.803	6	↓ MOL2 SDF SMILES Flexibase

37831439

Analogs

40490437
40490439
43505723
37012591
37012567

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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)	0.67	4.09	-11.32	1	4	0	49	222.288	3	↓ MOL2 SDF SMILES Flexibase

37831618

Analogs

36132660
35720556
35325367
36191303

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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)	0.83	6.64	-53.06	1	6	-1	90	295.359	7	↓ MOL2 SDF SMILES Flexibase

37831630

Analogs

1501697
1501702

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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	5.08	-49.65	1	6	-1	90	267.305	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.18	3.1	-13.92	2	6	0	87	268.313	5	↓ MOL2 SDF SMILES Flexibase

37831632

Analogs

34798263
1743404
36191284

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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	4.87	-49.41	1	6	-1	90	265.289	4	↓ MOL2 SDF SMILES Flexibase

37831633

Analogs

1503063
1503059

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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	5.86	-58.66	1	6	-1	90	281.332	6	↓ MOL2 SDF SMILES Flexibase

37835836

Analogs

61721471
61721472
61721473
61721474
37460951

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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	5.17	-84.53	2	6	0	85	270.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	3.9	-47.5	3	6	1	82	271.337	5	↓ MOL2 SDF SMILES Flexibase

37835837

Analogs

61721471
61721472
61721473
61721474
37460951

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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	4.71	-79.58	2	6	0	85	270.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	2.72	-46.04	3	6	1	82	271.337	5	↓ MOL2 SDF SMILES Flexibase

37835838

Analogs

61721471
61721472
61721473
61721474
37460951

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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	4.69	-81.1	2	6	0	85	270.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	2.69	-46.77	3	6	1	82	271.337	5	↓ MOL2 SDF SMILES Flexibase

37835839

Analogs

61721471
61721472
61721473
61721474
37460951

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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	4.57	-72.23	2	6	0	85	270.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	2.66	-49.66	3	6	1	82	271.337	5	↓ MOL2 SDF SMILES Flexibase

37835861

Analogs

34926445
34926446
34926447

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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)	0.46	9.12	-89.98	2	6	1	69	298.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	7.29	-99.47	3	6	2	66	299.415	6	↓ MOL2 SDF SMILES Flexibase

37835862

Analogs

34926445
34926446
34926447

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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)	0.46	9.33	-105.94	2	6	1	69	298.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	7.34	-95.05	3	6	2	66	299.415	6	↓ MOL2 SDF SMILES Flexibase

37835863

Analogs

34926445
34926446
34926447

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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)	0.46	9.28	-103.93	2	6	1	69	298.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	7.29	-93.46	3	6	2	66	299.415	6	↓ MOL2 SDF SMILES Flexibase

37835864

Analogs

34926445
34926446
34926447

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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)	0.46	9.19	-96.07	2	6	1	69	298.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	7.26	-100.26	3	6	2	66	299.415	6	↓ MOL2 SDF SMILES Flexibase

37837202

Analogs

37054603
36191538
37054597
37004765
37004768

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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)	-0.13	3.62	-55.53	1	7	-1	107	317.387	7	↓ MOL2 SDF SMILES Flexibase

37839345

Analogs

30284911
30287477
30287479

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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)	-0.15	5.79	-23.51	1	5	0	66	252.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.65	-53.86	1	5	-1	72	251.306	3	↓ MOL2 SDF SMILES Flexibase

37842671

Analogs

46757464
37004769
37004768
37004765

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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)	0.96	3.54	-15.23	1	5	0	66	308.831	6	↓ MOL2 SDF SMILES Flexibase

42002072

Analogs

42002075
42002122
43505723
43505728
32908680

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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)	0.91	4.38	-13.86	1	4	0	49	224.304	3	↓ MOL2 SDF SMILES Flexibase

42002075

Analogs

42002122
43505723
43505728
42002072
32908680

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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)	1.47	5.15	-13.66	1	4	0	49	238.331	4	↓ MOL2 SDF SMILES Flexibase

42002122

Analogs

43505723
43505728
42002072
42002075
32908680

Draw Identity 99% 90% 80% 70%

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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	5.04	-13.51	1	4	0	49	252.358	3	↓ MOL2 SDF SMILES Flexibase

42002474

Analogs

43505735
37812548
37812551
37812560
37812566

Draw Identity 99% 90% 80% 70%

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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)	-0.55	2.69	-24.05	2	6	0	79	281.356	5	↓ MOL2 SDF SMILES Flexibase

42004004

Analogs

43505947
37042642
37042641
37142222
37142312

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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)	0.01	3.77	-16.74	1	5	0	59	240.303	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147402
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 = 147402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147402&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": "147402"        

    });
</script>

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