MolDesc

User guide

MolDesc computes molecular descriptor values such as molecular weight, logP, topological polar surface area, number of hydrogen bond donors and acceptors or rotatable bonds ...

Home page userguide1.png

In this section, you can submit one or several molecules to get their SMILES.

  1. In this area, you can draw your molecules thanks to the tool-bar.
    You can also visualize molecules pasting their SMILES there.
    Click for more details.
  2. This button allows you to convert your drown molecules into SMILES.
  3. Submit the SMILES of your molecules to visualize their physicochemical properties.

You can also load molecules from a SDF file in the second tab.

Result page userguide2.png

In this section, you can observe and download the descriptors of the molecules given previously.
The molecular descriptors calculation is based on RDKIT.

  1. Download your results in an Excel or CSV file.
  2. Click on the molecule you want to zoom in: it will appear in front of the table.
  3. Find a specific value in the table.
    You can also sort the table clicking on icon.

The filters are calculated according to the following the Physical Property Subsets:


Filtering Critieria
Comments/Citation
Fragment-Like LogP <=3.5 and MW <=250 and NRB <= 5 Carr, Congreve, Murray and Rees, Drug Discovery Today, 2005
Lead-Like MW <= 350 and MW >= 250 and LogP <= 3.5 and NRB <= 7 Teague, Davis, Leeson and Oprea, Angewandte Chemie International Edition, 1999
Drug-Like MW <= 500 and MW >= 150 and LogP <= 5 and NRB <=7 and TPSA < 150 and HBD <= 5 and HBA <= 10 Lipinski, Journal of Pharmacological and Toxicological Methods, 2000
PKI-Like MW <= 614 and MW >= 312 and TPSA <= 138 and TPSA >= 55 and HBA <= 10 and HBA >= 3 and HBD <= 4 and NRB <= 11 and NRB >= 1 and LogP <= 6.3 and LogP >= 0.6 Carles, Bourg, Meyer and Bonnet, Molecules, 2018
HBA: Number of Hydrogen Acceptors | HBD: Number of Hydrogen Donors | LogP: Octanol-water partition coefficient | MW: Exact Molecule Weight | NRB: Number of Rotatable Bonds | RoF: Number of Rule of Five (Lipinski's rule) violations | TPSA: Topological Polar Surface Area | NHA: Number of Heavy Atoms