| 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. |
| Partitioning > HLB |
Calculates the hydrophilic-lipophilic balance number (HLB number). |
| 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 > 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. |
| Markush Enumeration |
Generates a whole or a subset of the library of a generic Markush structure. |
| 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. |