ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

13682734

Analogs

13720045
13720048
41541488
41541492
41541719

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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)	1.26	8.07	-68.34	1	8	0	92	412.49	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.53	-56.72	0	8	-1	91	411.482	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	6.98	-61.81	2	8	1	89	413.498	6	↓ MOL2 SDF SMILES Flexibase

13682738

Analogs

13720045
13720048
41541488
41541492
41541719

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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)	1.26	7.47	-67	1	8	0	92	412.49	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.93	-56.26	0	8	-1	91	411.482	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	6.39	-60.9	2	8	1	89	413.498	6	↓ MOL2 SDF SMILES Flexibase

13683027

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)	1.47	6.79	-70.83	2	9	0	112	442.516	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.66	-67.79	3	9	1	109	443.524	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	6.65	-50.63	2	9	1	106	443.524	9	↓ MOL2 SDF SMILES Flexibase

13683031

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)	1.47	6.96	-75.88	2	9	0	112	442.516	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.83	-62.49	3	9	1	109	443.524	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	6.82	-53.81	2	9	1	106	443.524	9	↓ MOL2 SDF SMILES Flexibase

13684600

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	8.85	-68.88	1	8	0	92	426.517	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	7.61	-65.89	2	8	1	89	427.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	8.64	-50.95	1	8	1	86	427.525	8	↓ MOL2 SDF SMILES Flexibase

13684604

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	8.5	-72.3	1	8	0	92	426.517	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	7.36	-62.02	2	8	1	89	427.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	8.34	-52.34	1	8	1	86	427.525	8	↓ MOL2 SDF SMILES Flexibase

13684880

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)	2.18	9.46	-69.63	1	7	0	83	430.936	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	8.35	-62.63	2	7	1	80	431.944	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	9.33	-54.83	1	7	1	77	431.944	7	↓ MOL2 SDF SMILES Flexibase

13684884

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)	2.18	9.5	-66.97	1	7	0	83	430.936	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	8.46	-63.08	2	7	1	80	431.944	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	9.38	-53.15	1	7	1	77	431.944	7	↓ MOL2 SDF SMILES Flexibase

41538975

Analogs

41538979
41539057
41539061
41539595
41539599

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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)	1.20	6.19	-58.39	0	6	-1	78	324.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	5.43	-13.55	1	6	0	75	325.368	3	↓ MOL2 SDF SMILES Flexibase

41538979

Analogs

41539057
41539061
41539595
41539599
41539675

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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)	1.20	6.21	-56.4	0	6	-1	78	324.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	5.46	-13	1	6	0	75	325.368	3	↓ MOL2 SDF SMILES Flexibase

41538983

Analogs

41538988
41539604
41539608

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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)	1.31	6.24	-55.33	0	6	-1	78	342.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.48	-13.4	1	6	0	75	343.358	3	↓ MOL2 SDF SMILES Flexibase

41538988

Analogs

41539604
41539608
41538983

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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)	1.31	6.35	-55.97	0	6	-1	78	342.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.6	-13.31	1	6	0	75	343.358	3	↓ MOL2 SDF SMILES Flexibase

41538992

Analogs

41538996
41539612
41539616

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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)	1.34	6.25	-54.77	0	6	-1	78	342.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.51	-13.3	1	6	0	75	343.358	3	↓ MOL2 SDF SMILES Flexibase

41538996

Analogs

41539612
41539616
41538992

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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)	1.34	6.27	-53	0	6	-1	78	342.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.53	-12.85	1	6	0	75	343.358	3	↓ MOL2 SDF SMILES Flexibase

41539000

Analogs

41539004
41539620
41539624

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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)	1.36	6.26	-55.54	0	6	-1	78	342.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	5.51	-14.02	1	6	0	75	343.358	3	↓ MOL2 SDF SMILES Flexibase

41539004

Analogs

41539620
41539624
41539000

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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)	1.36	6.27	-53.62	0	6	-1	78	342.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	5.52	-13.51	1	6	0	75	343.358	3	↓ MOL2 SDF SMILES Flexibase

41539008

Analogs

41539012
41539024
41539028
41539628
41539632

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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)	1.85	6.7	-54.66	0	6	-1	78	358.805	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.94	-12.82	1	6	0	75	359.813	3	↓ MOL2 SDF SMILES Flexibase

41539012

Analogs

41539024
41539028
41539628
41539632
41539643

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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)	1.85	6.71	-52.92	0	6	-1	78	358.805	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.96	-12.39	1	6	0	75	359.813	3	↓ MOL2 SDF SMILES Flexibase

41539016

Analogs

41539020
41539635
41539639

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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	6.7	-55.43	0	6	-1	78	358.805	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.95	-13.44	1	6	0	75	359.813	3	↓ MOL2 SDF SMILES Flexibase

41539020

Analogs

41539635
41539639
41539016

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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	6.72	-53.47	0	6	-1	78	358.805	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.97	-12.95	1	6	0	75	359.813	3	↓ MOL2 SDF SMILES Flexibase

41539024

Analogs

41539028
41539628
41539632
41539643
41539647

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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)	2.48	7.16	-52.47	0	6	-1	78	393.25	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.41	-13.07	1	6	0	75	394.258	3	↓ MOL2 SDF SMILES Flexibase

41539028

Analogs

41539628
41539632
41539643
41539647
41539008

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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)	2.48	7.17	-50.68	0	6	-1	78	393.25	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.43	-12.68	1	6	0	75	394.258	3	↓ MOL2 SDF SMILES Flexibase

41539032

Analogs

41539037
41539651
41539655

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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)	1.13	6.9	-53.24	0	9	-1	124	369.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	6.14	-15.78	1	9	0	121	370.365	4	↓ MOL2 SDF SMILES Flexibase

41539037

Analogs

41539651
41539655
41539032

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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)	1.13	6.91	-51.6	0	9	-1	124	369.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	6.16	-15.46	1	9	0	121	370.365	4	↓ MOL2 SDF SMILES Flexibase

41539040

Analogs

41539044
41539659
41539663

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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)	1.98	6.81	-54.62	0	6	-1	78	403.256	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	6.05	-12.71	1	6	0	75	404.264	3	↓ MOL2 SDF SMILES Flexibase

41539044

Analogs

41539659
41539663
41539040

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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)	1.98	6.81	-52.94	0	6	-1	78	403.256	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	6.07	-12.29	1	6	0	75	404.264	3	↓ MOL2 SDF SMILES Flexibase

41539048

Analogs

41539053
41539667
41539671

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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	6.91	-54.42	0	9	-1	124	369.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	6.15	-17.18	1	9	0	121	370.365	4	↓ MOL2 SDF SMILES Flexibase

41539053

Analogs

41539667
41539671
41539048

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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	6.92	-52.47	0	9	-1	124	369.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	6.17	-16.63	1	9	0	121	370.365	4	↓ MOL2 SDF SMILES Flexibase

41539057

Analogs

41539061
41539065
41539069
41539073
41539077

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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)	1.65	6.86	-57.39	0	6	-1	78	338.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.1	-13.2	1	6	0	75	339.395	3	↓ MOL2 SDF SMILES Flexibase

41539061

Analogs

41539595
41539599
41539675
41539679
41539692

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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)	1.65	7.07	-56.77	0	6	-1	78	338.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.32	-13.04	1	6	0	75	339.395	3	↓ MOL2 SDF SMILES Flexibase

41539065

Analogs

41539069
41539073
41539077
41539683
41539687

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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	8.12	-58.43	0	6	-1	78	366.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	7.36	-13.2	1	6	0	75	367.449	4	↓ MOL2 SDF SMILES Flexibase

41539069

Analogs

41539073
41539077
41539683
41539687
41539692

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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	8.14	-56.57	0	6	-1	78	366.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	7.39	-12.76	1	6	0	75	367.449	4	↓ MOL2 SDF SMILES Flexibase

41539073

Analogs

41539077
41539683
41539687
41539692
41539698

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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)	2.90	8.52	-58.55	0	6	-1	78	380.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	7.76	-13.15	1	6	0	75	381.476	4	↓ MOL2 SDF SMILES Flexibase

41539077

Analogs

41539683
41539687
41539692
41539698
41539065

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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)	2.90	8.53	-56.6	0	6	-1	78	380.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	7.78	-12.65	1	6	0	75	381.476	4	↓ MOL2 SDF SMILES Flexibase

41539081

Analogs

41539085
41539702
41539706

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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)	1.37	6.83	-59.04	0	8	-1	105	382.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	6.09	-17.48	1	8	0	102	383.404	5	↓ MOL2 SDF SMILES Flexibase

41539085

Analogs

41539702
41539706
41539081

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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)	1.37	6.84	-57.08	0	8	-1	105	382.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	6.09	-16.93	1	8	0	102	383.404	5	↓ MOL2 SDF SMILES Flexibase

41539113

Analogs

41539118
41539734
41539738

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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)	1.21	5.56	-57.12	0	7	-1	87	354.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	4.8	-13.25	1	7	0	85	355.394	4	↓ MOL2 SDF SMILES Flexibase

41539118

Analogs

41539734
41539738
41539113

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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)	1.21	5.68	-58.28	0	7	-1	87	354.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	4.92	-13.42	1	7	0	85	355.394	4	↓ MOL2 SDF SMILES Flexibase

41539122

Analogs

41539126
41539742
41539746

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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)	1.23	5.49	-58.16	0	7	-1	87	354.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	4.74	-14.18	1	7	0	85	355.394	4	↓ MOL2 SDF SMILES Flexibase

41539126

Analogs

41539742
41539746
41539122

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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)	1.23	5.51	-56.45	0	7	-1	87	354.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	4.76	-13.79	1	7	0	85	355.394	4	↓ MOL2 SDF SMILES Flexibase

41539130

Analogs

41539134
41539138
41539142
41539146
41539151

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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)	1.61	6.42	-56.73	0	7	-1	87	368.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	5.65	-13.73	1	7	0	85	369.421	5	↓ MOL2 SDF SMILES Flexibase

41539134

Analogs

41539138
41539142
41539146
41539151
41539750

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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)	1.61	6.63	-56.82	0	7	-1	87	368.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	5.88	-13.83	1	7	0	85	369.421	5	↓ MOL2 SDF SMILES Flexibase

41539138

Analogs

41539142
41539750
41539754
41539758
41539762

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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)	1.97	7.05	-57.52	0	7	-1	87	382.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.29	-13.91	1	7	0	85	383.448	5	↓ MOL2 SDF SMILES Flexibase

41539142

Analogs

41539750
41539754
41539758
41539762
41539130

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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)	1.97	7.16	-55.24	0	7	-1	87	382.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.32	-13.47	1	7	0	85	383.448	5	↓ MOL2 SDF SMILES Flexibase

41539146

Analogs

41539151
41539750
41539754
41539766
41539770

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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	7	-57.85	0	7	-1	87	380.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.25	-13.94	1	7	0	85	381.432	6	↓ MOL2 SDF SMILES Flexibase

41539151

Analogs

41539750
41539754
41539766
41539770
41539146

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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	7.02	-56.28	0	7	-1	87	380.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.27	-13.67	1	7	0	85	381.432	6	↓ MOL2 SDF SMILES Flexibase

41539155

Analogs

41539159
41539774
41539778

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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	7.22	-56.45	0	7	-1	87	382.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.44	-13.48	1	7	0	85	383.448	6	↓ MOL2 SDF SMILES Flexibase

41539159

Analogs

41539774
41539778
41539155

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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	7.43	-56.5	0	7	-1	87	382.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.68	-13.62	1	7	0	85	383.448	6	↓ MOL2 SDF SMILES Flexibase

41539162

Analogs

41539166
41539782
41539786

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	5.48	-59.1	0	7	-1	87	354.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	4.74	-15.11	1	7	0	85	355.394	4	↓ MOL2 SDF SMILES Flexibase

41539166

Analogs

41539782
41539786
41539162

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	5.51	-57.1	0	7	-1	87	354.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	4.76	-14.51	1	7	0	85	355.394	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225636
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 = 225636 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225636&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": "225636"        

    });
</script>

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