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ZINC Item

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17971471

Analogs

4173853

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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	8.98	-52.45	0	5	-1	78	298.318	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.14	8.7	-50.32	0	5	-1	78	298.318	2	↓ MOL2 SDF SMILES Flexibase

17975714

Analogs

39894744
39894745
39894746

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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	7.73	-55.68	0	5	-1	78	270.264	2	↓ MOL2 SDF SMILES Flexibase

17975720

Analogs

26503967
26503971
26503974
26503978

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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)	2.61	8.33	-8.47	0	3	0	37	241.29	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.61	8.33	-8.43	0	3	0	37	241.29	1	↓ MOL2 SDF SMILES Flexibase

17975726

Analogs

41654736

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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)	2.63	7.82	-6.85	0	3	0	37	241.29	1	↓ MOL2 SDF SMILES Flexibase

17975744

Analogs

26504027
26504031
26504035
26504038

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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)	1.94	4.57	-9.75	1	4	0	58	243.262	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.94	4.57	-10.22	1	4	0	58	243.262	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.31	-54.11	0	4	-1	60	242.254	1	↓ MOL2 SDF SMILES Flexibase

17975753

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)	2.14	7.84	-9.95	0	6	0	83	272.26	2	↓ MOL2 SDF SMILES Flexibase

17975762

Analogs

26103116
26103124
36683034

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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)	2.21	6.72	-10.74	0	4	0	47	257.289	2	↓ MOL2 SDF SMILES Flexibase

17975787

Analogs

26504042
26504046
26504050
26504054

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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)	3.03	9	-8.58	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975834

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)	2.59	5.08	-9.22	1	4	0	58	277.707	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.59	5.08	-8.81	1	4	0	58	277.707	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.85	-47.83	0	4	-1	60	276.699	1	↓ MOL2 SDF SMILES Flexibase

17975842

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)	3.03	8.99	-8.4	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.03	8.99	-8.39	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975851

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)	3.03	8.38	-7.02	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.03	8.38	-7.03	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975860

Analogs

26503967
26503971
26503974
26503978

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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)	3.01	9.39	-8.54	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975868

Analogs

39894580
39894581
39894583

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	7.81	-10.92	0	5	64	285.299	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.35	7.8	-10.91	0	5	64	285.299	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.96	3.98	-10.99	2	5	72	285.299	3	↓ MOL2 SDF SMILES Flexibase

17975877

Analogs

39894588
39894589
39894590
39894591
39894692

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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)	2.38	7.82	-8.16	0	5	0	64	285.299	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.38	7.82	-8.16	0	5	0	64	285.299	3	↓ MOL2 SDF SMILES Flexibase

17975885

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)	3.25	9.55	-7.65	0	5	0	64	313.353	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.25	9.55	-7.68	0	5	0	64	313.353	5	↓ MOL2 SDF SMILES Flexibase

17976061

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)	3.08	8.18	-6.79	0	3	0	37	295.26	2	↓ MOL2 SDF SMILES Flexibase

17976063

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)	3.08	8.18	-6.74	0	3	0	37	295.26	2	↓ MOL2 SDF SMILES Flexibase

17976296

Analogs

39894696
39894697
39894698
39894699
39894704

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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)	2.37	8.18	-7.95	0	5	0	64	299.326	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.37	8.44	-9.11	0	5	0	64	299.326	3	↓ MOL2 SDF SMILES Flexibase

17976298

Analogs

39894696
39894697
39894698
39894699
39894704

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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)	2.37	8.36	-7.87	0	5	0	64	299.326	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.37	8.41	-9.33	0	5	0	64	299.326	3	↓ MOL2 SDF SMILES Flexibase

17976300

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)	3.02	9.42	-9.23	0	3	0	37	269.344	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.02	9.57	-8.1	0	3	0	37	269.344	1	↓ MOL2 SDF SMILES Flexibase

17976302

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)	3.02	9.38	-8.17	0	3	0	37	269.344	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.02	9.43	-9.13	0	3	0	37	269.344	1	↓ MOL2 SDF SMILES Flexibase

17986612

Analogs

39894768
39894769
39894770
39894771

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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)	2.11	7.41	-53.82	0	5	-1	78	284.291	2	↓ MOL2 SDF SMILES Flexibase

17986972

Analogs

576061

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	4.93	-9.54	1	4	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.25	4.93	-7.96	1	4	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.25	4.94	-7.99	1	4	58	257.289	1	↓ MOL2 SDF SMILES Flexibase

17986975

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	4.92	-8.85	1	4	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.27	4.94	-7.16	1	4	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.27	4.93	-7.2	1	4	58	257.289	1	↓ MOL2 SDF SMILES Flexibase

17987599

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)	1.71	8.68	-14.99	0	5	0	64	285.299	3	↓ MOL2 SDF SMILES Flexibase

17987979

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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)	2.53	9.1	-10.46	0	6	0	83	300.314	2	↓ MOL2 SDF SMILES Flexibase

17987990

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)	2.21	7.33	-11.38	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	7.08	-10.55	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase

17987993

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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)	2.21	7.3	-11.87	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	7.27	-10.43	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase

17987996

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)	2.16	8.5	-8	0	6	0	83	286.287	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.16	8.23	-6.84	0	6	0	83	286.287	2	↓ MOL2 SDF SMILES Flexibase

17987999

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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)	2.16	8.47	-8.18	0	6	0	83	286.287	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.16	8.43	-6.78	0	6	0	83	286.287	2	↓ MOL2 SDF SMILES Flexibase

17988004

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	9.57	-6.94	3	37	334.213	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.94	9.57	-6.92	3	37	334.213	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.94	9.59	-8.59	3	37	334.213	1	↓ MOL2 SDF SMILES Flexibase

17988006

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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	8.69	-7.1	0	3	0	37	340.604	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.62	8.69	-7.16	0	3	0	37	340.604	1	↓ MOL2 SDF SMILES Flexibase

17988014

Analogs

16225756

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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)	4.00	9.4	-7.24	0	3	0	37	354.631	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.00	9.4	-7.2	0	3	0	37	354.631	1	↓ MOL2 SDF SMILES Flexibase

17988037

Analogs

4475828

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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)	3.07	8.72	-6.37	0	3	0	37	309.287	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.07	8.76	-8	0	3	0	37	309.287	2	↓ MOL2 SDF SMILES Flexibase

17988121

Analogs

3913130
4903141

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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)	2.38	7.57	-55.41	0	5	-1	78	318.736	2	↓ MOL2 SDF SMILES Flexibase

17988124

Analogs

3913130
4903141

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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)	2.38	7.75	-55.19	0	5	-1	78	318.736	2	↓ MOL2 SDF SMILES Flexibase

17988527

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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)	3.25	11.29	-10.52	0	6	0	81	369.417	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.25	11.29	-10.49	0	6	0	81	369.417	6	↓ MOL2 SDF SMILES Flexibase

17988674

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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)	2.09	5.89	-10.09	1	4	0	58	271.316	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.09	6.05	-8.92	1	4	0	58	271.316	1	↓ MOL2 SDF SMILES Flexibase

17988677

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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)	2.09	5.85	-9.03	1	4	0	58	271.316	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.09	5.91	-9.93	1	4	0	58	271.316	1	↓ MOL2 SDF SMILES Flexibase

17988678

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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)	2.10	5.47	-9.26	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	5.31	-10.63	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase

17988681

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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)	2.10	5.46	-9.3	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase

17988687

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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)	2.65	6.1	-9.02	1	4	0	58	271.316	1	↓ MOL2 SDF SMILES Flexibase

19433210

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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)	1.91	7.96	-11.52	0	4	0	61	252.273	1	↓ MOL2 SDF SMILES Flexibase

36157637

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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)	2.03	7.99	-12.79	0	4	0	61	270.263	1	↓ MOL2 SDF SMILES Flexibase

12402885

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18847070
5915387

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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)	3.34	7.18	-10.53	0	5	0	56	315.369	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.34	7.2	-12.12	0	5	0	56	315.369	3	↓ MOL2 SDF SMILES Flexibase

13424120

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	8.58	-9.79	3	37	273.307	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.42	8.59	-9.75	3	37	273.307	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.42	8.6	-11.27	3	37	273.307	1	↓ MOL2 SDF SMILES Flexibase

13424121

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.98	-7.84	3	37	381.213	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.34	9.98	-7.81	3	37	381.213	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.34	10.01	-9.12	3	37	381.213	1	↓ MOL2 SDF SMILES Flexibase

13424122

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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	9.57	-10.12	0	5	0	64	313.353	3	↓ MOL2 SDF SMILES Flexibase

13424125

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576072

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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)	4.58	9.77	-6.8	0	3	0	37	324.207	1	↓ MOL2 SDF SMILES Flexibase

13424126

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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)	4.58	9.81	-8.68	0	3	0	37	324.207	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40472
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 = 40472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40472&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": "40472"        

    });
</script>

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