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ZINC Item

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49628155

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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)	1.40	4.49	-11.32	2	4	0	62	280.327	3	↓ MOL2 SDF SMILES Flexibase

49628156

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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)	1.40	4.49	-11.35	2	4	0	62	280.327	3	↓ MOL2 SDF SMILES Flexibase

49628252

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	3.67	-11.69	2	4	0	62	266.3	3	↓ MOL2 SDF SMILES Flexibase

49628253

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	4.44	-9.26	2	4	0	62	280.327	4	↓ MOL2 SDF SMILES Flexibase

49628280

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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	4.08	-11.4	2	4	0	62	300.745	3	↓ MOL2 SDF SMILES Flexibase

49628286

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.62	5.39	-11.98	1	4	0	53	280.327	3	↓ MOL2 SDF SMILES Flexibase

49628331

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.00	3.73	-11.99	2	4	0	62	284.29	3	↓ MOL2 SDF SMILES Flexibase

49628347

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	3.69	-12.15	2	4	0	62	284.29	3	↓ MOL2 SDF SMILES Flexibase

49628379

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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)	1.29	4.34	-10.84	2	4	0	62	280.327	3	↓ MOL2 SDF SMILES Flexibase

49628439

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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)	1.52	4.19	-11.1	2	4	0	62	300.745	3	↓ MOL2 SDF SMILES Flexibase

49628636

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.73	-12.46	2	4	0	62	284.29	3	↓ MOL2 SDF SMILES Flexibase

49628685

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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)	1.24	4.46	-10.92	2	4	0	62	280.327	3	↓ MOL2 SDF SMILES Flexibase

49628686

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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)	1.27	4.33	-11.03	2	4	0	62	280.327	3	↓ MOL2 SDF SMILES Flexibase

6728569

Analogs

25512860
25512863
36349067
36349069

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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)	1.91	-0.38	-9.49	1	4	0	51	256.305	4	↓ MOL2 SDF SMILES Flexibase

6728573

Analogs

25512860
25512863
36349067
36349069

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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)	1.91	-0.37	-9.46	1	4	0	51	256.305	4	↓ MOL2 SDF SMILES Flexibase

49629152

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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)	1.07	6.7	-50.09	1	5	-1	82	281.291	5	↓ MOL2 SDF SMILES Flexibase

49629227

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	5.2	-53.52	4	4	1	70	280.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.79	-9.27	3	4	0	68	279.343	3	↓ MOL2 SDF SMILES Flexibase

49629228

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	5.2	-52.48	4	4	1	70	280.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.79	-9.79	3	4	0	68	279.343	3	↓ MOL2 SDF SMILES Flexibase

49629287

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.28	4.37	-51.43	4	4	1	70	266.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	3.97	-9.04	3	4	0	68	265.316	3	↓ MOL2 SDF SMILES Flexibase

49629306

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	4.79	-53.39	4	4	1	70	300.769	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.38	-9.42	3	4	0	68	299.761	3	↓ MOL2 SDF SMILES Flexibase

49629311

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.05	6.1	-59.63	3	4	1	61	280.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	5.69	-10.21	2	4	0	59	279.343	3	↓ MOL2 SDF SMILES Flexibase

49629340

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.44	4.44	-53.3	4	4	1	70	284.314	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	4.04	-9.93	3	4	0	68	283.306	3	↓ MOL2 SDF SMILES Flexibase

49629350

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	4.39	-54.16	4	4	1	70	284.314	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	3.99	-10.16	3	4	0	68	283.306	3	↓ MOL2 SDF SMILES Flexibase

49629374

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	5.05	-53.02	4	4	1	70	280.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	4.64	-8.79	3	4	0	68	279.343	3	↓ MOL2 SDF SMILES Flexibase

49629413

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	4.9	-53.56	4	4	1	70	300.769	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.49	-9.09	3	4	0	68	299.761	3	↓ MOL2 SDF SMILES Flexibase

49629525

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.42	4.44	-52.68	4	4	1	70	284.314	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	4.04	-9.93	3	4	0	68	283.306	3	↓ MOL2 SDF SMILES Flexibase

49629553

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	5.17	-51.99	4	4	1	70	280.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.76	-8.96	3	4	0	68	279.343	3	↓ MOL2 SDF SMILES Flexibase

49629554

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	5.04	-52.22	4	4	1	70	280.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.63	-9.03	3	4	0	68	279.343	3	↓ MOL2 SDF SMILES Flexibase

49629765

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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)	2.30	3.43	-9.38	2	4	0	62	321.174	3	↓ MOL2 SDF SMILES Flexibase

49629766

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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)	2.30	3.43	-9.47	2	4	0	62	321.174	3	↓ MOL2 SDF SMILES Flexibase

49629780

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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)	2.45	5.99	-7.18	1	4	0	53	349.228	4	↓ MOL2 SDF SMILES Flexibase

49629781

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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)	2.45	5.06	-9.43	1	4	0	53	349.228	4	↓ MOL2 SDF SMILES Flexibase

8486577

Analogs

37863518

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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)	2.42	-0.8	-10.63	1	5	0	68	349.184	5	↓ MOL2 SDF SMILES Flexibase

33220283

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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)	2.06	3.77	-12.49	1	7	0	79	360.41	8	↓ MOL2 SDF SMILES Flexibase

40332869

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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)	1.58	2.66	-10.87	3	5	0	79	285.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.08	-34.38	4	5	1	81	286.355	3	↓ MOL2 SDF SMILES Flexibase

40332870

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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)	1.58	2.62	-11.68	3	5	0	79	285.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.03	-37.05	4	5	1	81	286.355	3	↓ MOL2 SDF SMILES Flexibase

45218832

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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)	2.29	6.58	-60.38	1	4	-1	66	282.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.91	-37.41	2	4	0	69	283.356	3	↓ MOL2 SDF SMILES Flexibase

45218835

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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)	2.29	6.59	-60.37	1	4	-1	66	282.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.91	-37.54	2	4	0	69	283.356	3	↓ MOL2 SDF SMILES Flexibase

40333258

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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)	1.12	4.39	-11.09	2	5	0	68	285.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	4.8	-35.28	3	5	1	70	286.355	4	↓ MOL2 SDF SMILES Flexibase

40333321

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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)	1.84	5.28	-8.23	2	4	0	59	334.217	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.69	-32.81	3	4	1	60	335.225	3	↓ MOL2 SDF SMILES Flexibase

40333473

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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)	2.34	5.7	-7.84	2	4	0	59	324.211	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.11	-33.27	3	4	1	60	325.219	3	↓ MOL2 SDF SMILES Flexibase

40333586

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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)	1.83	5.31	-11.17	2	4	0	59	307.756	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	5.72	-34.73	3	4	1	60	308.764	3	↓ MOL2 SDF SMILES Flexibase

35366577

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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	1.62	-16.05	4	6	0	102	284.319	5	↓ MOL2 SDF SMILES Flexibase

35366713

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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)	-1.15	1.7	-16.12	4	6	0	102	284.319	5	↓ MOL2 SDF SMILES Flexibase

35366849

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.77	2.16	-15.19	4	6	0	102	284.319	5	↓ MOL2 SDF SMILES Flexibase

40334527

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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)	1.60	6.12	-12.94	2	4	0	59	287.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.52	-37.61	3	4	1	60	288.346	4	↓ MOL2 SDF SMILES Flexibase

40335693

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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	4.84	-10.57	3	4	0	68	334.217	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	5.24	-36.59	4	4	1	69	335.225	3	↓ MOL2 SDF SMILES Flexibase

40335694

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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	4.83	-10.4	3	4	0	68	334.217	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	5.23	-36.54	4	4	1	69	335.225	3	↓ MOL2 SDF SMILES Flexibase

40336052

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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)	1.24	3.1	-9.7	3	5	0	77	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	3.5	-33.75	4	5	1	78	286.355	5	↓ MOL2 SDF SMILES Flexibase

40336121

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40307007
40307009

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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	-9.36	3	4	0	68	283.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.07	-34.37	4	4	1	69	284.383	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2518
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 = 2518 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2518&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": "2518"        

    });
</script>

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