Hydrogen Bond Donor-Acceptor

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Hydrogen Bond Donor-Acceptor (HBDA) calculates atomic hydrogen bond donor and acceptor inclination. HDBA is a useful characteristic in defining ´drug likeness´.

Atomic data and overall hydrogen bond donor and acceptor multiplicity are displayed for the input molecule (or its physiological microspecies at a given pH). The weighted average hydrogen bond donor and acceptor multiplicities, taken over all microspecies, with proportions of their presence, are presented over pH's and charted.

 

http://www.chemaxon.com/products/calculator-plugins/h-bond-donor-acceptor/

 

JCAcceptor

Calculates atomic hydrogen bond acceptor multiplicity.

JCDonor

Calculates atomic hydrogen bond donor multiplicity.

JCAcceptorCount

Calculates molecular hydrogen bond acceptor count (the number of acceptor atoms).

JCDonorCount

Calculates molecular hydrogen bond donor count (the number of donor atoms).

JCAcceptorSiteCount

Calculates molecular hydrogen bond acceptor multiplicity (the sum of atomic multiplicities).

JCDonorSiteCount

Calculates molecular hydrogen bond acceptor / donor multiplicity (the sum of atomic multiplicities).


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