UCSF

ZINC63244246

Substance Information

In ZINC since Heavy atoms Benign functionality
May 26th, 2011 19 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) -1.08 2.8 -27.72 3 9 0 130 260.213 2
Hi High (pH 8-9.5) -0.62 0.48 -112.03 1 9 -2 131 258.197 2
Hi High (pH 8-9.5) -0.56 -1.01 -118.78 1 9 -2 139 258.197 2
Mid Mid (pH 6-8) -0.62 0.65 -47.45 2 9 -1 133 259.205 2
Mid Mid (pH 6-8) -1.01 1.12 -63.03 2 9 -1 136 259.205 2

Activity (Go SEA)

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

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