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. 2012 Mar 15;8(3):e1002426. doi: 10.1371/journal.pcbi.1002426

Table 3. Averaged net changes (from reactants to products) of some properties associated with polarity for anaerobic and aerobic reaction pairs.

Descriptors Characterization Averaged net changes
Anaerobic reaction pair Aerobic reaction pair
AlogP98a Logarithm of partition coefficient, atom-type value, using latest parameters 0.31 −0.14
PSAb Polar molecular surface area −20.85 7.12
PVb Polar molecular volume −25.82 5.95
Acceptorb H-bond acceptor count −0.82 0.42
Donorb H-bond donor count −0.43 0.18
a

calculated with Cerius2.

b

calculated with Sybyl 7.0.