UCSF

ZINC34560571

Substance Information

In ZINC since Heavy atoms Benign functionality
August 31st, 2009 18 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) 2.31 2.23 -33.19 3 4 1 58 314.203 2
Hi High (pH 8-9.5) 2.31 2.79 -44.54 2 4 0 61 313.195 2
Mid Mid (pH 6-8) 2.31 3.99 -54.72 3 4 1 62 314.203 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000053608A1 IBM Patent Data

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.