Table 4 Physicochemical properties of a ligand
Property | Description |
|---|---|
Formula | chemical formula of the compound |
#atom | number of heavy atoms |
MW | molecular weight; each element is weighted for its natural isotopic abundance |
Dist. | average distance of all heavy atoms of the active site to those of the ligand |
Charge | formal charge of the compound |
#HD | number of hydrogen bond donors in the compound |
#HA | number of hydrogen bond acceptors in the compound |
#rotatable | number of rotatable bonds |
TPSA | topological polar surface area; surface area estimated as polar (Å2) |