UCSF

ZINC60253643

Substance Information

In ZINC since Heavy atoms Benign functionality
March 17th, 2011 39 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) 9.85 26.07 -102 0 4 -2 80 550.909 30
Lo Low (pH 4.5-6) 9.85 24.09 -48.19 1 4 -1 77 551.917 30
Lo Low (pH 4.5-6) 9.85 24.1 -55.9 1 4 -1 77 551.917 30

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0723432A1; EP0723432B1 IBM Patent Data

Activity (Go SEA)

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