UCSF

ZINC08858131

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 30th, 2007 32 No

Popular Name: 4-(4-allyloxybenzoyl)-3-hydroxy-5-(3-pyridyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one 4-(4-allyloxybenzoyl)-3-hydroxy-…

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Download: MOL2 SDF SMILES Flexibase

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 9.19 -41.79 0 7 -1 95 426.452 8 ↓
Mid Mid (pH 6-8) 2.45 7.62 -33.86 1 7 0 93 427.46 7 ↓
Mid Mid (pH 6-8) 1.42 8.59 -27.98 0 7 0 89 427.46 8 ↓
Lo Low (pH 4.5-6) 2.45 7.91 -72.17 2 7 1 94 428.468 7 ↓
Lo Low (pH 4.5-6) 1.42 8.88 -64.13 1 7 1 91 428.468 8 ↓
Lo Low (pH 4.5-6) 2.45 7.9 -59.87 2 7 1 94 428.468 7 ↓
Lo Low (pH 4.5-6) 2.45 8.19 -113.67 3 7 2 95 429.476 7 ↓
Lo Low (pH 4.5-6) 1.42 8.87 -64.77 1 7 1 91 428.468 8 ↓
Lo Low (pH 4.5-6) 1.42 9.16 -116.32 2 7 2 92 429.476 8 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )