UCSF

ZINC34222662

Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 29 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) 0.47 11.28 -88.71 1 7 0 79 409.433 5
Hi High (pH 8-9.5) 0.47 9.11 -59.15 0 7 -1 78 408.425 5
Lo Low (pH 4.5-6) -2.27 9.91 -71.79 2 7 1 82 410.441 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4997943 IBM Patent Data

Activity (Go SEA)

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