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propertieschemaxon [2012/10/14 11:25] rkisspropertieschemaxon [2012/11/07 16:09] rkiss
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 ====== ChemAxon properties ====== ====== ChemAxon properties ======
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-[[http://www.chemaxon.com|ChemAxon’s]] widely used [[https://www.chemaxon.com/products/calculator-plugins|Calculator Plugins]] have been developed and optimized for many years and the calculated physicochemical properties show good correlation with experimental results. 
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-To get access to ChemAxon properties, [[subscriptionpackages|subscribe]] to ChemAxon Properties Access. Note that the Access package option is free for academic users. 
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-You can find more information about ChemAxon Calculator Plugins **[[http://www.chemaxon.com/marvin/help/calculations/calculator-plugins.html|here]]** 
  
 **logP:** Logarithm of the octanol/water partition coefficient **logP:** Logarithm of the octanol/water partition coefficient
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 **Aromatic 8-membered rings:** Number of aromatic 8-membered rings **Aromatic 8-membered rings:** Number of aromatic 8-membered rings
  
-**ASA (at pH=7.4):** Total solvent accessible surface area (in Angstrom2) of major microspecies at pH=7.4+**ASA (at pH=7.4):** Total solvent accessible surface area (in Angstrom<sup>2</sup>) of major microspecies at pH=7.4
  
-**ASA+ (at pH=7.4):** Solvent accessible surface area (in Angstrom2) of all atoms with positive partial charge of major microspecies at pH=7.4+**ASA+ (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all atoms with positive partial charge of major microspecies at pH=7.4
  
-**ASA- (at pH=7.4):** Solvent accessible surface area (in Angstrom2) of all atoms with negative partial charge of major microspecies at pH=7.4+**ASA- (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all atoms with negative partial charge of major microspecies at pH=7.4
  
-**ASA_H (at pH=7.4):** Solvent accessible surface area (in Angstrom2) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4+**ASA_H (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4
  
-**ASA_P (at pH=7.4):** Solvent accessible surface area (in Angstrom2) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4+**ASA_P (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4
  
-**ASA:** Total solvent accessible surface area (in Angstrom2)+**ASA:** Total solvent accessible surface area (in Angstrom<sup>2</sup>)
  
-**ASA+:** Solvent accessible surface area (in Angstrom2) of all atoms with positive partial charge+**ASA+:** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all atoms with positive partial charge
  
-**ASA-:** Solvent accessible surface area (in Angstrom2) of all atoms with negative partial charge+**ASA-:** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all atoms with negative partial charge
  
-**ASA_H:** Solvent accessible surface area (in Angstrom2) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom)+**ASA_H:** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom)
  
-**ASA_P:** Solvent accessible surface area (in Angstrom2) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom)+**ASA_P:** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom)
  
 **Asymmetric atoms:** Number of asymmetric atoms **Asymmetric atoms:** Number of asymmetric atoms