Msrfvl: Surface Volume Calculations / -> Moloc Home

Legend for the table header generated by the program:

Headersignifies:
Compoundname of the compound
hphob srfhydrophobic surface area
hphil srfhydrophilic (polar) surface area (PSA)
total srftotal surface area, sum of the preceding two values
hphob vlhydrophobic volume
hphil vlhydrophilic (polar) volume
total vltotal volume, sum of the preceding two values
ovalitytotal surface area / surface area of a shere with volume equal to the total volume
This quantity must be larger than or equal to one.

The following quantities make use of the centroid which is defined as the average position of all atoms. It would coincide with the center of mass if all atoms had the same mass.
In addition the concept of principle axes of extension is used. These mutually perpendicular axes run through the centroid and indicate the direction of maximum, medium, and minimal extension of the structure.

Headersignifies:
Rgradius of gyration = root mean square distance of the atoms from the centroid (average extension of structure)
Vrrotational volume (relevant for calculation of the rotational partition function of the structure)
d0root mean square deviation of the atom positions from the plane defined by the maximum and medium principal axes
(2*d0 = "thickness" of the structure)
d1same as d0 but for the maximum an minimum axes
(2*d1 = "width" of structure)
d2same as d0 but for the medium and minimum axes
(2*d2 = "length" of structure)
dontotal number of donor hydrogens (N and O considered)
acctotal number of acceptor lone pairs (N and O considered)

we have: Rg * Rg = d0 * d0 + d1 * d1 + d2 * d2
Units are Angstrom or suitable powers thereof.
See also RCR 164881, Aug 95