UCSF

ZINC39273987

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2010 17 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) 1.11 6.72 -116.16 0 5 -2 89 234.207 4
Lo Low (pH 4.5-6) 1.11 4.88 -48.94 1 5 -1 87 235.215 4
Lo Low (pH 4.5-6) 1.11 4.98 -48.04 1 5 -1 87 235.215 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4131611; US4196120; US4231935; US4435419 IBM Patent Data

Activity (Go SEA)

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