UCSF

ZINC41125117

Substance Information

In ZINC since Heavy atoms Benign functionality
April 17th, 2010 10 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) -1.06 1.12 -47.91 1 6 -1 90 161.166 2
Mid Mid (pH 6-8) -1.05 0.74 -15.49 2 6 0 88 162.174 2
Mid Mid (pH 6-8) -1.05 0.71 -48.97 1 6 -1 90 161.166 2
Lo Low (pH 4.5-6) -1.06 1.04 -17.8 2 6 0 88 162.174 2

Activity (Go SEA)

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

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