Tools Menu

    Elemental Analysis Calculates the elemental composition of the molecule.
    Structure to Name Generates IUPAC or traditional name of the molecule.
    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.
    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.
    Isomers > Tautomers Generates two dimensional tautomers of the molecule.
    Isomers > Stereoisomers Generates all possible stereoisomers 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 > Geometry 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.
    Markush Enumeration Generates a whole or a subset of the library of a generic Markush structure.
    Predictor Predicts molecular properties based on its structure. The method is based on QSAR algorithm using a multiple linear regression model and a least squares fitting.
    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.