UCSF

ZINC36301428

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 13 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 2.04 -43.67 2 4 1 46 187.263 4
Mid Mid (pH 6-8) 0.03 2.91 -35.33 2 4 1 43 187.263 4
Mid Mid (pH 6-8) 0.03 4.25 -104.12 3 4 2 47 188.271 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0718287A2; EP0718287A3; US5700801; US5922717; WO1996020173A1 IBM Patent Data

Activity (Go SEA)

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