UCSF

ZINC37482343

Substance Information

In ZINC since Heavy atoms Benign functionality
November 25th, 2009 15 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) -1.30 -3.47 -40.01 6 7 1 126 218.233 6
Hi High (pH 8-9.5) -1.30 -3.79 -10.23 5 7 0 125 217.225 6
Hi High (pH 8-9.5) -1.12 -5.19 -32.26 5 7 0 132 217.225 6

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0492136A2; EP0492136A3 IBM Patent Data

Activity (Go SEA)

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