UCSF

ZINC34222646

Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 26 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) -0.03 8.64 -101.33 2 7 0 91 363.389 4
Hi High (pH 8-9.5) -0.03 7.37 -62.34 1 7 -1 87 362.381 4
Mid Mid (pH 6-8) -0.03 6.62 -57.43 3 7 1 88 364.397 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% )