UCSF

ZINC60049879

Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2011 26 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) -0.83 1.07 -17.11 0 8 0 66 368.478 6
Mid Mid (pH 6-8) -0.83 3.33 -56.1 1 8 1 67 369.486 6
Lo Low (pH 4.5-6) -0.83 5.59 -106.06 2 8 2 68 370.494 6

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000041996A1 IBM Patent Data

Activity (Go SEA)

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