Calculations Menu
This menu contains the available Calculator Plugins.
Calculates the elemental composition of the molecule. |
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Calculates the pKa values of the molecule. |
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Draws molecular microspecies at given pH. |
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Calculates gross charge distribution of a molecule as function of pH. |
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Calculates the octanol/water partition coefficient. |
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Calculates the octanol/water partition coefficient at any pH. |
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Calculates the solubility of the molecule in aqueous solution. |
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Calculates the partial charge value of each atom. |
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Calculates the polarizability of each atoms. |
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Calculates electronegativity of each atoms. |
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Calculates the electric dipole moment of the molecule |
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Predicts 13C NMR chemical shifts of the molecule. |
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Predicts 1H NMR chemical shifts of the molecule. |
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Opens and displays JCAMP-DX NMR spectral file. |
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Generates two dimensional tautomers of the molecule. |
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Generates all possible stereoisomers of the molecule. |
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Generates selected number of conformers or the lowest energy conformer of a molecule. |
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Calculates the configurations of the system by integrating Newton's laws of motion. |
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Overlays drug sized molecules onto each other in the 3D space. |
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Provides characteristic values related to the topological structure of a molecule. |
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Provides characteristic values related to the geometrical structure of a molecule. It can calculate steric hindrance and Dreiding energy. |
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Provides estimation of topoligical polar surface area (TPSA). |
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Calculates van der Waals or solvent accessible molecular surface area. |
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Calculates atomic hydrogen bond donor and acceptor inclination. |
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Calculates localization energies L(+) and L(-) for electrophilic and nucleophilic attack at an aromatic center. |
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Calculates molar refractivity of the molecule. |
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Generates all resonance structures of the molecule. |
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Calculates Bemis and Murcko frameworks and other structure based reduced representations of the input structures. |