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ZINC Item

Suppliers, Protomers, & Similar Substances

49628281

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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)	2.36	4.16	-11.3	2	4	0	62	286.375	2	↓ MOL2 SDF SMILES Flexibase

6051598

Analogs

33978656
36667813
36804007
36804008
36804009

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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)	2.84	0.75	-44.1	2	3	1	42	214.329	5	↓ MOL2 SDF SMILES Flexibase

6728789

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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)	3.94	5.49	-12.93	1	5	0	66	338.473	5	↓ MOL2 SDF SMILES Flexibase

49629307

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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)	1.80	4.87	-52.13	4	4	1	70	286.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.46	-9.41	3	4	0	68	285.391	2	↓ MOL2 SDF SMILES Flexibase

44240076

Analogs

12357028

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	5.09	-11.62	1	4	0	62	238.331	3	↓ MOL2 SDF SMILES Flexibase

44240198

Analogs

48698419

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	4.87	-10.75	3	4	0	64	272.414	4	↓ MOL2 SDF SMILES Flexibase

44241190

Analogs

48687022
36379827
36379828

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	2.32	-9.95	4	6	0	97	271.361	4	↓ MOL2 SDF SMILES Flexibase

61700858

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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)	5.24	6.07	-2.84	3	2	0	38	232.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	6.37	-33.59	4	2	1	43	233.379	2	↓ MOL2 SDF SMILES Flexibase

44243183

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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)	3.66	3.46	-9.61	1	5	0	83	372.288	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	3.61	-38	0	5	-1	85	371.28	3	↓ MOL2 SDF SMILES Flexibase

61702616

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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)	2.08	3.93	-47.32	3	3	1	62	268.402	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.7	-8.13	2	3	0	60	267.394	2	↓ MOL2 SDF SMILES Flexibase

61702617

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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)	2.08	4.32	-41.34	3	3	1	62	268.402	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.9	-9.53	2	3	0	60	267.394	2	↓ MOL2 SDF SMILES Flexibase

61702618

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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)	2.08	4.17	-40.85	3	3	1	62	268.402	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.76	-9.57	2	3	0	60	267.394	2	↓ MOL2 SDF SMILES Flexibase

61702619

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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)	2.08	3.92	-47.27	3	3	1	62	268.402	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.67	-8.71	2	3	0	60	267.394	2	↓ MOL2 SDF SMILES Flexibase

40232604

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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)	3.75	5.09	-9.59	2	3	0	49	291.416	2	↓ MOL2 SDF SMILES Flexibase

40232606

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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)	4.02	5.87	-7.89	2	3	0	49	305.443	3	↓ MOL2 SDF SMILES Flexibase

61702760

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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)	2.99	5.77	-41.95	2	3	1	51	282.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.69	-8.36	1	3	0	46	281.421	3	↓ MOL2 SDF SMILES Flexibase

61702761

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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)	2.99	5.97	-36.43	2	3	1	51	282.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.1	-9.54	1	3	0	46	281.421	3	↓ MOL2 SDF SMILES Flexibase

61702762

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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)	2.99	6.04	-36.76	2	3	1	51	282.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.84	-9.5	1	3	0	46	281.421	3	↓ MOL2 SDF SMILES Flexibase

61702763

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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)	2.99	5.77	-39.62	2	3	1	51	282.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.94	-9.9	1	3	0	46	281.421	3	↓ MOL2 SDF SMILES Flexibase

61702862

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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)	3.37	6.6	-40.46	2	3	1	51	296.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.61	-8.28	1	3	0	46	295.448	4	↓ MOL2 SDF SMILES Flexibase

61702863

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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)	3.37	6.8	-35.45	2	3	1	51	296.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.99	-9.49	1	3	0	46	295.448	4	↓ MOL2 SDF SMILES Flexibase

61702864

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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)	3.37	6.87	-35.7	2	3	1	51	296.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.73	-9.49	1	3	0	46	295.448	4	↓ MOL2 SDF SMILES Flexibase

61702865

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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)	3.37	6.6	-38.46	2	3	1	51	296.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.82	-9.85	1	3	0	46	295.448	4	↓ MOL2 SDF SMILES Flexibase

61702882

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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)	3.87	7.36	-41.01	2	3	1	51	310.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.36	-8.16	1	3	0	46	309.475	5	↓ MOL2 SDF SMILES Flexibase

61702883

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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)	3.87	7.56	-35.68	2	3	1	51	310.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.74	-9.46	1	3	0	46	309.475	5	↓ MOL2 SDF SMILES Flexibase

61702884

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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)	3.87	7.63	-35.96	2	3	1	51	310.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.5	-9.44	1	3	0	46	309.475	5	↓ MOL2 SDF SMILES Flexibase

61702885

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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)	3.87	7.36	-38.89	2	3	1	51	310.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.58	-9.84	1	3	0	46	309.475	5	↓ MOL2 SDF SMILES Flexibase

61703028

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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)	2.57	3.09	-11	1	3	0	54	268.378	2	↓ MOL2 SDF SMILES Flexibase

61703029

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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)	2.57	4.23	-12.5	1	3	0	54	268.378	2	↓ MOL2 SDF SMILES Flexibase

61703030

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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)	2.57	4.1	-12.46	1	3	0	54	268.378	2	↓ MOL2 SDF SMILES Flexibase

61703031

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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)	2.57	3.57	-11.39	1	3	0	54	268.378	2	↓ MOL2 SDF SMILES Flexibase

29756342

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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)	3.49	7.55	-12.76	1	5	0	60	314.433	2	↓ MOL2 SDF SMILES Flexibase

29756344

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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	5.8	-9.96	1	5	0	58	316.449	3	↓ MOL2 SDF SMILES Flexibase

29756345

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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	5.84	-10.65	1	5	0	58	316.449	3	↓ MOL2 SDF SMILES Flexibase

32070912

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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)	3.81	8.4	-11.16	1	5	0	55	273.384	3	↓ MOL2 SDF SMILES Flexibase

32071196

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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)	3.37	8.74	-21.13	1	7	0	75	370.501	3	↓ MOL2 SDF SMILES Flexibase

32071200

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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)	3.37	8.31	-16.77	1	7	0	75	370.501	3	↓ MOL2 SDF SMILES Flexibase

44829951

Analogs

45047089
45136952
45136953
44775486
44775483

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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)	4.53	6.87	-5.2	3	3	0	55	312.523	7	↓ MOL2 SDF SMILES Flexibase

44829952

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20433141
42573364
42573367

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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)	2.00	3.72	-13.53	3	3	0	55	242.388	3	↓ MOL2 SDF SMILES Flexibase

44829953

Analogs

20433141
42573364
42573367

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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)	2.00	3.76	-14.23	3	3	0	55	242.388	3	↓ MOL2 SDF SMILES Flexibase

44829955

Analogs

49147085
49147086
20433141
34956360
34956362

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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)	2.50	4.55	-5.87	3	3	0	55	256.415	4	↓ MOL2 SDF SMILES Flexibase

44829957

Analogs

49147085
49147086
20433141
34956360
34956362

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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)	2.50	4.6	-6.13	3	3	0	55	256.415	4	↓ MOL2 SDF SMILES Flexibase

44829958

Analogs

45047089
45136952
45136953
44775486
44775483

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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)	3.06	5.33	-5.79	3	3	0	55	270.442	5	↓ MOL2 SDF SMILES Flexibase

44829959

Analogs

45047089
45136952
45136953
44775486
44775483

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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)	3.06	5.38	-5.98	3	3	0	55	270.442	5	↓ MOL2 SDF SMILES Flexibase

44829961

Analogs

20433094
20433141
20433187
20433188

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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	5.06	-15.52	3	3	0	55	270.442	4	↓ MOL2 SDF SMILES Flexibase

44829963

Analogs

20433094
20433141
20433187
20433188

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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	5.02	-14.42	3	3	0	55	270.442	4	↓ MOL2 SDF SMILES Flexibase

62029965

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)	2.39	2.41	-42.71	3	3	1	40	243.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.14	-31.69	3	3	1	40	243.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.06	-118.4	4	3	2	41	244.423	6	↓ MOL2 SDF SMILES Flexibase

62030470

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)	2.78	5.66	-36.25	2	3	1	26	243.415	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.6	-112.29	3	3	2	30	244.423	6	↓ MOL2 SDF SMILES Flexibase

62030471

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)	2.78	6.4	-31.21	2	3	1	26	243.415	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.72	-112.99	3	3	2	30	244.423	6	↓ MOL2 SDF SMILES Flexibase

62030473

Analogs

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)	2.78	6.46	-32.11	2	3	1	26	243.415	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.69	-112.96	3	3	2	30	244.423	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2679
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 = 2679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2679&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": "2679"        

    });
</script>

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