UCSF

ZINC45658500

Substance Information

In ZINC since Heavy atoms Benign functionality
August 2nd, 2010 16 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) 0.78 2.63 -25.68 3 3 1 34 226.388 5
Hi High (pH 8-9.5) 0.78 1.6 -40.15 3 3 1 34 226.388 5
Hi High (pH 8-9.5) 0.78 4.02 -31.31 3 3 1 34 226.388 5
Mid Mid (pH 6-8) 0.78 5.01 -92.43 4 3 2 35 227.396 5
Mid Mid (pH 6-8) 0.78 3.08 -115.96 4 3 2 35 227.396 5
Lo Low (pH 4.5-6) 0.78 5.5 -212.3 5 3 3 37 228.404 5
Lo Low (pH 4.5-6) 0.78 3.89 -101.58 4 3 2 35 227.396 5

Activity (Go SEA)

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