|Interactive property calculator Try our interactive molecular volume calculator, which allows also prediction of other molecular properties including logP, PSA, Rule of 5 parameters and molecular drug-likeness. Contact Molinspiration if you would be interested to install our property prediction software including Molinspiration desktop property calculator locally at your site.|
Molecular volume determines transport characteristics of molecules, such as intestinal absorption or blood-brain barrier penetration. Volume is therefore often used in QSAR studies to model molecular properties and biological activity. Various methods may be used to calculate molecular volume, including methods requiring generation of 3D molecular geometries, or fragment contribution methods such as McGowan volume approximation.
Method for calculation of molecule volume developed at Molinspiration is based on group contributions. These have been obtained by fitting sum of fragment contributions to "real" 3D volume for a training set of about twelve thousand, mostly drug-like molecules. 3D molecular geometries for a training set were fully optimized by the semiempirical AM1 method. Calculated volume is expressed in cubic Angstroems (A**3).
Molinspiration methodology for calculation of molecular volume is very robust and is able to process practically all organic and most organometallic molecules.
n = 11'609, r2 = 1.000, r = 1.000, stdev = 0.994
The statistical parameters listed above show that Molinspiration fast 2D-based method for calculation of molecular volume provides identical results with computationally much more demanding 3D-based volume calculation for just a fraction of computing time.
Additional information about other properties calculated by Molinspiration software including octanol-water partition coefficient logP or molecular polar surface area is available here.
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