UCSF

ZINC34458653

Substance Information

In ZINC since Heavy atoms Benign functionality
August 30th, 2009 17 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) 0.57 2.87 -125.8 2 6 -2 121 246.259 8
Mid Mid (pH 6-8) 0.57 0.89 -50.61 3 6 -1 118 247.267 8
Lo Low (pH 4.5-6) 0.57 1.76 -42.88 3 6 -1 118 247.267 8

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4070480; US4145437 IBM Patent Data

Activity (Go SEA)

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