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Table 1 A highly abbreviated representative list of the descriptors created for this study.

From: Semantic Web integration of Cheminformatics resources with the SADI framework

Descriptor Explanation
AlogP Atomic calculation-based octanol-water partition coefficient.
Aromatic Atom Count Number of aromatic atoms in a given molecule.
Atom Count Number of atoms in a molecule.
Atomic Polarizability Sum of atomic polarizabilities of all atoms in a given molecule.
Bond Count Number of bonds in a molecule.
Eccentric Connectivity Index A topological molecular descriptor that reflects on atom connectivity and distance.
Fractional Polar Surface Area Total partially positively charged molecular surface area divided by the total molecular surface area.
Hydrogen Bond Acceptor Count Number of atoms that can act as hydrogen bond acceptors.
Hydrogen Bond Donor Count Number of atoms acting as hydrogen bond donors.
Ionization Potential Propensity of a given molecule to lose an electron.
Largest Chain The length of the longest chain of heavy atoms in a molecule
Largest PI System The number of atoms in the largest conjugated pi-bond system.
Maximal Length/Breadth Ratio Descriptor of molecular shape describing the ratio of a molecule's length to breadth in the region where it is highest.
Minimal Length/Breadth Ratio Descriptor of molecular shape describing the ratio of a molecule's length to breadth in the region where it is lowest.
MlogP Mannhold algorithm-based octanol-water partition coefficient.
Molar Refractivity Total polarizability of a mole of a given molecule.
Molecular Complexity A descriptor reflecting on the complexity of a given molecule in terms of quantities of heteroatoms and their connectivity.
Molecular Formula A molecular formula that captures the types and counts of atoms present in a molecule.
Molecular Mass The mass of a given molecule, in Daltons.
Petitjean Geometric Shape Index A descriptor that reflects on the shape of the molecular connectivity graph and factors in distance information.
Petitjean Number An index characterizing molecular graph topology.
Petitjean Topological Shape Index A descriptor that reflects on the topological shape of the molecular graph.
Relative Hydrophobic Surface Area The fraction of the overall molecular surface area that is hydrophobic.
Topological Polar Surface Area Total molecular surface area that has a non-zero partial charge.
Total Hydrophilic Surface Area Sum of solvent-accessible surfaces of partially charged atoms.
Total Hydrophobic Surface Area Sum of solvent-accessible surfaces of nonpolar atoms.
Total Partially Negative Surface Area Total surface area of a molecule that has a partially negative charge.
Total Partially Positive Surface Area Total molecular area that has a partially positive charge.
Vertex Adjacency Magnitude A descriptor reflecting upon the number of bonds between heavy atoms in a given molecule.
Wiener Polarity Number A descriptor that reflects on atomic connectivity and molecular topology.
XlogP Group contribution-based octanol-water partition coefficient.
Zagreb Index The sum of squares of all heavy atom degrees.
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