UCSF

ZINC20120621

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 20 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) 3.42 4.98 -3.44 1 3 0 24 296.842 5
Mid Mid (pH 6-8) 3.42 6.65 -43.65 2 3 1 29 297.85 5
Lo Low (pH 4.5-6) 3.42 7.44 -34.05 2 3 1 26 297.85 5

Activity (Go SEA)

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

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