UCSF

ZINC45357139

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 40 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) 9.34 22.09 -21.68 2 5 1 57 540.772 13
Mid Mid (pH 6-8) 9.34 21.98 -18.02 1 5 0 56 539.764 13
Mid Mid (pH 6-8) 9.34 22.15 -36.44 2 5 1 60 540.772 13
Lo Low (pH 4.5-6) 9.34 22.1 -82.14 3 5 2 61 541.78 13

Activity (Go SEA)

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