UCSF

ZINC34577982

Substance Information

In ZINC since Heavy atoms Benign functionality
August 31st, 2009 21 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) -0.02 8.36 -70.15 0 5 -1 71 294.233 3
Lo Low (pH 4.5-6) -2.45 6.62 -36.96 1 5 0 73 295.241 3
Lo Low (pH 4.5-6) -0.02 6.38 -16.33 1 5 0 69 295.241 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US6121285 IBM Patent Data

Activity (Go SEA)

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