ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41537395

Analogs

41537399
41537474
41537478
41537706
41537710

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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)	2.71	9.72	-65.68	1	5	0	65	382.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.96	-43.94	2	5	1	62	383.493	6	↓ MOL2 SDF SMILES Flexibase

41537399

Analogs

41537474
41537478
41537395
13570763

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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)	2.71	10.06	-70.27	1	5	0	65	382.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.3	-48.55	2	5	1	62	383.493	6	↓ MOL2 SDF SMILES Flexibase

41537403

Analogs

41537407
41537716
41537720
19938551

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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)	2.83	9.68	-67.78	1	5	0	65	400.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.79	-42.8	2	5	1	62	401.483	6	↓ MOL2 SDF SMILES Flexibase

41537407

Analogs

41537716
41537720
19938551

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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)	2.83	10.31	-67.26	1	5	0	65	400.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	9.56	-47.11	2	5	1	62	401.483	6	↓ MOL2 SDF SMILES Flexibase

41537411

Analogs

41537416
41537724
41537727

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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)	2.85	9.78	-67.86	1	5	0	65	400.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	9.03	-46.52	2	5	1	62	401.483	6	↓ MOL2 SDF SMILES Flexibase

41537416

Analogs

41537724
41537727
41537411

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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)	2.85	10.12	-73.62	1	5	0	65	400.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	9.37	-52.49	2	5	1	62	401.483	6	↓ MOL2 SDF SMILES Flexibase

41537420

Analogs

41537424
41537731
41537735
20171744

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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)	2.87	10.32	-69.28	1	5	0	65	400.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	9.57	-51.33	2	5	1	62	401.483	6	↓ MOL2 SDF SMILES Flexibase

41537424

Analogs

41537731
41537735
41537420
20171744

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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)	2.87	9.83	-64.71	1	5	0	65	400.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	9.08	-46.39	2	5	1	62	401.483	6	↓ MOL2 SDF SMILES Flexibase

41537428

Analogs

41537431
41537739
41537743
20135321

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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)	3.36	10.24	-66.66	1	5	0	65	416.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.48	-45.65	2	5	1	62	417.938	6	↓ MOL2 SDF SMILES Flexibase

41537431

Analogs

41537739
41537743
41537428
20135321

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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)	3.36	10.57	-72.12	1	5	0	65	416.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.82	-51.45	2	5	1	62	417.938	6	↓ MOL2 SDF SMILES Flexibase

41537435

Analogs

41537439
41537747
27025328
27025333
20171649

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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)	3.39	10.77	-68.66	1	5	0	65	416.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.02	-50.5	2	5	1	62	417.938	6	↓ MOL2 SDF SMILES Flexibase

41537439

Analogs

41537747
41537751
41537435
27025328
27025333

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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)	3.39	10.29	-64.22	1	5	0	65	416.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9.54	-45.64	2	5	1	62	417.938	6	↓ MOL2 SDF SMILES Flexibase

41537443

Analogs

41537447
41537755
41537759
19883225

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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)	3.99	11.22	-66.78	1	5	0	65	451.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.47	-51.35	2	5	1	62	452.383	6	↓ MOL2 SDF SMILES Flexibase

41537447

Analogs

41537755
41537759
19883225

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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)	3.99	10.73	-62.67	1	5	0	65	451.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.98	-47.01	2	5	1	62	452.383	6	↓ MOL2 SDF SMILES Flexibase

41537451

Analogs

41537455
41537763
19939538

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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)	2.64	10.44	-64.79	1	8	0	111	427.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.69	-51.79	2	8	1	108	428.49	7	↓ MOL2 SDF SMILES Flexibase

41537455

Analogs

41537763
41537767
19939538

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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)	2.64	10.76	-67.22	1	8	0	111	427.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	10.01	-54.13	2	8	1	108	428.49	7	↓ MOL2 SDF SMILES Flexibase

41537459

Analogs

41537463
41537771
41537775
40046283
40046284

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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)	3.50	10.33	-66.48	1	5	0	65	461.381	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.58	-45.67	2	5	1	62	462.389	6	↓ MOL2 SDF SMILES Flexibase

41537463

Analogs

41537771
41537775
40046283
40046284
41537459

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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)	3.50	10.67	-71.93	1	5	0	65	461.381	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.92	-51.49	2	5	1	62	462.389	6	↓ MOL2 SDF SMILES Flexibase

41537467

Analogs

41537470
41537779
19861484

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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)	2.67	10.97	-71.18	1	8	0	111	427.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	10.22	-58.08	2	8	1	108	428.49	7	↓ MOL2 SDF SMILES Flexibase

41537470

Analogs

41537779
41537783
19861484

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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)	2.67	10.49	-66.02	1	8	0	111	427.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.74	-52.76	2	8	1	108	428.49	7	↓ MOL2 SDF SMILES Flexibase

41537474

Analogs

41537478
41537498
41537395
41537399
19209027

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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)	3.16	10.4	-65.77	1	5	0	65	396.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.65	-43.98	2	5	1	62	397.52	6	↓ MOL2 SDF SMILES Flexibase

41537478

Analogs

41537498
41537395
41537399
41537474

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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)	3.16	10.73	-70.48	1	5	0	65	396.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.98	-48.65	2	5	1	62	397.52	6	↓ MOL2 SDF SMILES Flexibase

41537482

Analogs

41537487
41537492
41537498
13550464

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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)	4.22	11.66	-65.79	1	5	0	65	424.566	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.9	-44.16	2	5	1	62	425.574	7	↓ MOL2 SDF SMILES Flexibase

41537487

Analogs

41537492
41537498
41537482
13550464

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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)	4.22	12	-70.41	1	5	0	65	424.566	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	11.25	-48.71	2	5	1	62	425.574	7	↓ MOL2 SDF SMILES Flexibase

41537492

Analogs

41537498
41537482
41537487
13550464

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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)	4.42	12.04	-65.98	1	5	0	65	438.593	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	11.29	-44.46	2	5	1	62	439.601	7	↓ MOL2 SDF SMILES Flexibase

41537498

Analogs

41537474
41537478
41537482

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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)	4.42	12.38	-70.5	1	5	0	65	438.593	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	11.63	-48.71	2	5	1	62	439.601	7	↓ MOL2 SDF SMILES Flexibase

41537504

Analogs

41537508
41537810
41537814

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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)	2.88	10.36	-68.19	1	7	0	91	440.521	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.61	-50.33	2	7	1	88	441.529	8	↓ MOL2 SDF SMILES Flexibase

41537508

Analogs

41537810
41537814
41537504

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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)	2.88	10.7	-74.19	1	7	0	91	440.521	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.95	-56.17	2	7	1	88	441.529	8	↓ MOL2 SDF SMILES Flexibase

41537535

Analogs

41537539
41537842
41537846
40046409
40046410

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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)	2.72	9.38	-77.1	1	6	0	74	412.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.48	-50.03	2	6	1	71	413.519	7	↓ MOL2 SDF SMILES Flexibase

41537539

Analogs

41537842
41537846
40046409
40046410
40067202

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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)	2.72	9.24	-75.98	1	6	0	74	412.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.35	-48.54	2	6	1	71	413.519	7	↓ MOL2 SDF SMILES Flexibase

41537543

Analogs

41537547
41537850
41537854
20057865

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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	9.02	-65.13	1	6	0	74	412.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.27	-44.55	2	6	1	71	413.519	7	↓ MOL2 SDF SMILES Flexibase

41537547

Analogs

41537850
41537854
41537543
20057865

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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	9.37	-68.96	1	6	0	74	412.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.61	-48.36	2	6	1	71	413.519	7	↓ MOL2 SDF SMILES Flexibase

41537551

Analogs

41537555
19938521

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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)	3.12	9.96	-64.83	1	6	0	74	426.538	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	9.2	-44.45	2	6	1	71	427.546	8	↓ MOL2 SDF SMILES Flexibase

41537555

Analogs

41537551
19938522

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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)	3.12	10.29	-68.65	1	6	0	74	426.538	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	9.54	-48.18	2	6	1	71	427.546	8	↓ MOL2 SDF SMILES Flexibase

41537559

Analogs

41537563
41537865
41537869

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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)	3.48	10.56	-65.65	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.85	-45.6	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537563

Analogs

41537865
41537869
41537559

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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)	3.48	10.98	-68.74	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	10.27	-51.11	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537567

Analogs

41537571
41537873
41537877
20234331

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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)	3.39	10.54	-64.79	1	6	0	74	438.549	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9.79	-44.59	2	6	1	71	439.557	9	↓ MOL2 SDF SMILES Flexibase

41537571

Analogs

41537873
41537877
41537567
20234331

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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)	3.39	10.88	-68.58	1	6	0	74	438.549	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.12	-48.3	2	6	1	71	439.557	9	↓ MOL2 SDF SMILES Flexibase

41537575

Analogs

41537578
41537881
41537885
20264794

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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)	3.62	10.75	-64.61	1	6	0	74	440.565	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	10	-44.26	2	6	1	71	441.573	9	↓ MOL2 SDF SMILES Flexibase

41537578

Analogs

41537575
20264794

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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)	3.62	11.09	-68.42	1	6	0	74	440.565	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	10.34	-48.03	2	6	1	71	441.573	9	↓ MOL2 SDF SMILES Flexibase

41537582

Analogs

41537586
41537889
19939446

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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)	2.77	9.02	-66.58	1	6	0	74	412.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	8.27	-45.71	2	6	1	71	413.519	7	↓ MOL2 SDF SMILES Flexibase

41537586

Analogs

41537889
41537893
19939446

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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)	2.77	9.37	-72.09	1	6	0	74	412.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	8.61	-51.24	2	6	1	71	413.519	7	↓ MOL2 SDF SMILES Flexibase

41537590

Analogs

41537593
41537897
41537902
20233262

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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)	3.14	9.95	-66.39	1	6	0	74	426.538	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.2	-45.62	2	6	1	71	427.546	8	↓ MOL2 SDF SMILES Flexibase

41537593

Analogs

41537897
41537902
41537590
20233262

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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)	3.14	10.29	-71.89	1	6	0	74	426.538	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.54	-51.08	2	6	1	71	427.546	8	↓ MOL2 SDF SMILES Flexibase

41537597

Analogs

41537600
41537906
41537910
20192517

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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)	3.51	10.61	-66.23	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.81	-46.05	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537600

Analogs

41537906
41537910
41537597
20192517

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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)	3.51	11.04	-70.27	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	10.23	-51.13	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537604

Analogs

41537608
41537914
41537918
20193467

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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)	3.65	10.75	-66.15	1	6	0	74	440.565	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	10.01	-45.47	2	6	1	71	441.573	9	↓ MOL2 SDF SMILES Flexibase

41537608

Analogs

40067291
40067294
41537604
20193467

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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)	3.65	11.09	-71.7	1	6	0	74	440.565	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	10.34	-50.99	2	6	1	71	441.573	9	↓ MOL2 SDF SMILES Flexibase

41537613

Analogs

41537618
41537922
41537925
20228380

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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)	3.41	10.53	-66.63	1	6	0	74	438.549	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	9.78	-45.96	2	6	1	71	439.557	9	↓ MOL2 SDF SMILES Flexibase

41537618

Analogs

41537922
41537925
41537613
20228380

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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)	3.41	10.87	-71.8	1	6	0	74	438.549	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	10.12	-51.25	2	6	1	71	439.557	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545847
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 = 545847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545847&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": "545847"        

    });
</script>

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