Header | signifies: |
---|---|
Compound | name of the compound |
hphob srf | hydrophobic surface area |
hphil srf | hydrophilic (polar) surface area (PSA) |
total srf | total surface area, sum of the preceding two values |
hphob vl | hydrophobic volume |
hphil vl | hydrophilic (polar) volume |
total vl | total volume, sum of the preceding two values |
ovality | total surface area / surface area of a shere with volume equal
to the total volume This quantity must be larger than or equal to one. |
Header | signifies: |
---|---|
Rg | radius of gyration = root mean square distance of the atoms from the centroid (average extension of structure) |
Vr | rotational volume (relevant for calculation of the rotational partition function of the structure) |
d0 | root mean square deviation of the atom positions from
the plane defined by the maximum and medium principal axes (2*d0 = "thickness" of the structure) |
d1 | same as d0 but for the maximum an minimum axes (2*d1 = "width" of structure) |
d2 | same as d0 but for the medium and minimum axes (2*d2 = "length" of structure) |
don | total number of donor hydrogens (N and O considered) |
acc | total number of acceptor lone pairs (N and O considered) |