UCSF

ZINC53493597

Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2010 11 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) 1.25 4.41 -108.22 4 2 2 33 158.289 5
Hi High (pH 8-9.5) 1.25 3.54 -30.24 3 2 1 29 157.281 5
Hi High (pH 8-9.5) 1.25 3.25 -29.52 3 2 1 29 157.281 5

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5439940 IBM Patent Data

Activity (Go SEA)

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