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Table 2. Definitions of the key molecular descriptors listed in Table 1 and 3
.
Molecular descriptor
Definition
Chemical significance for monomers in study
BCUTp.1h
Eigenvalue based descriptor that describes a chemical diversity by atomic weight, partial charge and polarisability. High polarisability gives low value
Increases with low molecular weight and cyclic or aromatic structures. Decreases with number of C–F groups
BCUTw.1l
Eigenvalue based descriptor that describes a chemical diversity by atomic weight, partial charge and polarisability. High atomic weight gives high value
Increases with number of C–F bonds and atomic weight
C1sp3
Counts the number of connected sp3 hybridised carbon
Increases with the number of ether linkages or branching
C3sp2
Counts the number of connected sp2 hybridised carbon
Counts number of methacrylate groups
FMF
The descriptor is the ratio of heavy atoms in the framework to the total number of heavy atoms in the molecule. By definition, acyclic molecules which have no frameworks, will have a value of 0
Measures the extent of cyclic structures within a monomer
HybRatio
Characterizes molecular complexity in terms of carbon hybridization states
Score increases with a decreased number of sp2 hybridised carbon centres (CO or CC groups) and larger monomers
khs.dO
Counts the occurrences of double-bonded oxygen
Counts the number of (meth)acrylate groups
khs.sCH3
Counts the occurrences of CH3 groups (with one single bond)
Counts the number of CH3 groups
khs.ssCH2
Counts the occurrences of CH2 groups (with two single bonds)
Counts the number of CH2 groups
LipinskiFailures
This Class contains a method that returns the number failures of the Lipinski's Rule Of Five (has more than 5 H-bond donors, more than 10 H-bond acceptors, a molecular weight above 500 and a LogP over 5)
Larger values for large, hydrophobic monomers
topoShape
A measure of the anisotropy in a molecule
Larger values for straight long molecules
VC.4
Evaluates the Kier and Hall chi clusters of order 4
Larger values for monomers with many side groups (excluding H)
