The criteria for passing or failing a given molecule fall into three categories:
- Molecular weight
- Topological polar surface area (TPSA)
Atomic and functional group content
- Absolute and relative content of heteroatoms
- Limits on a very wide variety of functional groups
Molecular graph topology
- Number and size of ring systems
- Flexibility of the molecule
- Size and shape of non-ring chains
Beyond the standard molecular properties available from OEChem TK such as molecular weight and atom type counts, MolProp TK calculates XlogP , XlogS, and PSA . There is also a variety of ADME filters available such as Lipinski , Egan , Veber  and Martin .
In addition to calculating properties and filtering on those properties, MolProp TK provides a variety of preprocessing tools for metal and salt removal, pKa normalization, normalization, reagent selection and type checking.
For more detailed information on MolProp TK, check out the link below: