UCSF

ZINC04312557

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2005 29 No

Popular Name: 4-[(4-chlorophenyl)-hydroxy-methylene]-5-(4-pyridyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione 4-[(4-chlorophenyl)-hydroxy-meth…

Find On: PubMed — Wikipedia — Google

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) 1.93 7.62 -54.47 0 6 -1 86 404.833 5 ↓
Mid Mid (pH 6-8) 2.38 7.68 -19.49 1 6 0 83 405.841 4 ↓
Mid Mid (pH 6-8) 1.35 7.94 -11.52 0 6 0 80 405.841 5 ↓
Lo Low (pH 4.5-6) 2.38 7.98 -46.08 2 6 1 85 406.849 4 ↓
Lo Low (pH 4.5-6) 1.35 8.24 -42.26 1 6 1 81 406.849 5 ↓
Lo Low (pH 4.5-6) 2.38 7.97 -53.02 2 6 1 85 406.849 4 ↓
Lo Low (pH 4.5-6) 1.35 8.23 -44.8 1 6 1 81 406.849 5 ↓
Lo Low (pH 4.5-6) 2.38 8.27 -119.81 3 6 2 86 407.857 4 ↓
Lo Low (pH 4.5-6) 1.35 8.53 -116.76 2 6 2 83 407.857 5 ↓

Activity (Go SEA)

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