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Article ID: 363 - Last Modified: May 10, 2011

What are the Molconn-Z Estate molecular descriptors found in Canvas?

The electrotopological state (Estate) indices are numerical values computed for each atom in a molecule, and which encode information about both the topological environment of that atom and the electronic interactions due to all other atoms in the molecule.

The single value described as "Electrotopological states" and present in the spreadsheet as "Estate" are just the sum of the electrotopological state values over all atoms in the molecule.

The blocks of 88 descriptors map to the 88 different E-state atom types, which are also described in the Molconn-Z documentation:

http://www.edusoft-lc.com/molconn/manuals/400/appI.html

Key is the presence or absence of each atom type, Count is the number of times the atom type occurs, Sum is the sum of the Estate values for that atom type, and Average is the average Estate value for that atom type.

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