Calculations Menu

    This menu contains the available Calculator Plugins.

    Menu item Description
    Elemental Analysis Calculates the elemental composition of the molecule.
    Protonation > pKa Calculates the pKa values of the molecule.
    Protonation > Major Microspecies Draws molecular microspecies at a given pH.
    Protonation > Isoelectric Point Calculates the gross charge distribution of a molecule as a 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 atom.
    Charge > Orbital Electronegativity Calculates electronegativity of each atom.
    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 > Conformer Generates the selected number of conformers or the lowest energy conformer of a molecule.
    Conformation > 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 topological 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 the molar refractivity of the molecule.
    Other > Structural Frameworks Calculates Bemis and Murcko frameworks and other structure-based reduced representations of the input structures.