UCSF

ZINC42456140

Substance Information

In ZINC since Heavy atoms Benign functionality
April 29th, 2010 15 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) -0.34 3.31 -48.61 3 4 1 49 211.333 6
Hi High (pH 8-9.5) -0.34 4.98 -46.71 3 4 1 48 211.333 6
Mid Mid (pH 6-8) -0.34 5.35 -116.96 4 4 2 50 212.341 6
Mid Mid (pH 6-8) -0.34 3.78 -80.21 4 4 2 50 212.341 6
Lo Low (pH 4.5-6) -0.34 5.82 -174.31 5 4 3 51 213.349 6

Activity (Go SEA)

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