UCSF

ZINC20200631

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 18 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) 1.75 6 -44.79 2 3 1 33 248.394 6
Mid Mid (pH 6-8) 1.75 7.24 -33.2 2 3 1 29 248.394 6
Mid Mid (pH 6-8) 1.75 8.14 -119 3 3 2 34 249.402 6
Lo Low (pH 4.5-6) 1.75 7.68 -80.41 3 3 2 31 249.402 6

Activity (Go SEA)

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