UCSF

ZINC59587788

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2011 26 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) 4.17 12.28 -112.01 3 3 0 21 353.554 8
Mid Mid (pH 6-8) 4.17 12.17 -36.54 2 3 1 20 352.546 8
Lo Low (pH 4.5-6) 4.17 11.23 -24.66 3 3 0 24 353.554 8
Lo Low (pH 4.5-6) 4.17 13.46 -130.29 4 3 0 25 354.562 8

Activity (Go SEA)

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