UCSF

ZINC39712237

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2010 8 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) 0.41 2.25 -108.27 4 2 2 33 118.224 5
Mid Mid (pH 6-8) 0.41 0.82 -35.05 3 2 1 29 117.216 5
Mid Mid (pH 6-8) 0.41 0.91 -35.38 3 2 1 29 117.216 5

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0645390A1; US5618814 IBM Patent Data

Activity (Go SEA)

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