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.