Van der Waals surface research use of a model showing the van der Waals surfaces of molecules. Related to the title concept are the ideas of a "van der Waals volume", V, and a "van der Waals surface area," abbreviated variously as A, vdWSA, VSA, and WSA. A van der Waals surface area is an abstract conception of the surface area of atoms or molecules from a mathematical estimation, either computing it from first principles or by integrating over a corresponding van der Waals volume. In simplest case, for a spherical monatomic gas, it is simply the computed surface area of a sphere of
Polar surface area Polar surface area The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms, primarily oxygen and nitrogen, also including their attached hydrogen atoms. PSA is a commonly used medicinal chemistry metric for the optimization of a drug's ability to permeate cells. Molecules with a polar surface area of greater than 140 angstroms squared tend to be poor at permeating cell membranes. For molecules to penetrate the blood–brain barrier (and thus act on receptors in the central nervous system), a PSA less than 90 angstroms squared is