UCSF

ZINC39644877

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2010 18 No

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) 2.62 7.14 -37.8 2 3 1 39 304.222 4
Hi High (pH 8-9.5) 2.62 7.15 -44.68 1 3 -1 38 302.206 4
Mid Mid (pH 6-8) 2.62 6.62 -8.82 1 3 0 38 303.214 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4526983 IBM Patent Data

Activity (Go SEA)

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