Calculations Menu

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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.