This menu contains the available Calculator Plugins.
| Elemental Analysis | Calculates the elemental composition of the molecule. |
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| Protonation > pKa | Calculates the pKa values of the molecule. |
| Protonation > Major Microspecies | Draws molecular microspecies at given pH. |
| Protonation > Isoelectric Point | Calculates gross charge distribution of a molecule as function of pH. |
| Partitioning > logP | Calculates the octanol/water partition coefficient. |
| Partitioning > logD | Calculates the octanol/water partition coefficient at any pH. |
| Partitioning > HLB | Calculates the hydrophilic-lipophilic balance number (HLB number). |
| Solubility > Aqueous Solubility | Calculates the solubility of the molecule in aqueous solution. |
| Charge > Charge | Calculates the partial charge value of each atom. |
| Charge > Polarizability | Calculates the polarizability of each atoms. |
| Charge > Orbital Electronegativity | Calculates electronegativity of each atoms. |
| Charge > Dipole Moment Calculation | Calculates the electric dipole moment of the molecule |
| NMR > CNMR Prediction | Predicts 13C NMR chemical shifts of the molecule. |
| NMR > HNMR Prediction | Predicts 1H NMR chemical shifts of the molecule. |
| NMR > NMR Spectrum Viewer | Opens and displays JCAMP-DX NMR spectral file. |
| Isomers > Tautomers | Generates two dimensional tautomers of the molecule. |
| Isomers > Stereoisomers | Generates all possible stereoisomers of the molecule. |
| Isomers > Resonance | Generates all resonance structures of a molecule of the molecule. |
| Conformation > Conformers | Generates selected number of conformers or the lowest energy conformer of a molecule. |
| Conformaton > Molecular Dynamics | Calculates the configurations of the system by integrating Newton's laws of motion. |
| Conformation > 3D Alignment | Overlays drug sized molecules onto each other in the 3D space. |
| Geometry > Topology Analysis | Provides characteristic values related to the topological structure of a molecule. |
| Geometry > Geometrical Descriptors | Provides characteristic values related to the geometrical structure of a molecule. It can calculate steric hindrance and Dreiding energy. |
| Geometry > Polar Surface Area (2D) | Provides estimation of topoligical polar surface area (TPSA). |
| Geometry > Molecular Surface Area (3D) | Calculates van der Waals or solvent accessible molecular surface area. |
| Other > H Bond Donor/Acceptor | Calculates atomic hydrogen bond donor and acceptor inclination. |
| Other > Huckel Analysis | Calculates localization energies L(+) and L(-) for electrophilic and nucleophilic attack at an aromatic center. |
| Other > Refractivity | Calculates molar refractivity of the molecule. |
| Other > Resonance | Generates all resonance structures of the molecule. |
| Other > Structural Frameworks | Calculates Bemis and Murcko frameworks and other structure based reduced representations of the input structures. |