UCSF

ZINC45302134

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 35 Yes

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) 8.39 18.31 -22.95 2 5 1 57 470.637 9
Mid Mid (pH 6-8) 8.39 18.2 -18.09 1 5 0 56 469.629 9
Mid Mid (pH 6-8) 8.39 18.38 -36.9 2 5 1 60 470.637 9
Lo Low (pH 4.5-6) 8.39 18.32 -82.7 3 5 2 61 471.645 9

Activity (Go SEA)

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