UCSF

ZINC20130202

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 21 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) 2.35 10.5 -118.41 3 4 2 39 288.439 6
Mid Mid (pH 6-8) 2.35 9.32 -41.59 2 4 1 34 287.431 6
Lo Low (pH 4.5-6) 2.35 10.99 -178.67 4 4 3 40 289.447 6
Lo Low (pH 4.5-6) 2.35 8.64 -101.58 3 4 2 39 288.439 6

Activity (Go SEA)

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