Choose an initial molecule from the selection tool on the left, and then press the "display molecule and properties"
button to show the structure and some ADME properties of the selected molecule, or
Enter your own SMILES string below and press "choose user molecule for properties," or
Press the "choose random molecule" to get a random flavanoid molecule.
If you would like to make modifications to the chosen molecule, press "edit the molecule" button. This opens a drawing window
which allows you to edit the molecule.
Press "choose edited molecule for properties" button to select the molecule you have drawn for analysis.
Press the "display molecule and properties" button again to show the structure and ADME properties of the edited molecule.
Use the copy button to copy any of the molecule smiles strings to the clipboard.
Press here to show/hide ADME properties guidelines.
c log P: under 5 by Lipinski's rules;
between -0.4 and 5.6 by the Ghose filter; under 3 by the rule of 3 for
lead-like compounds.
Molar refractivity: between 40 and 130 by the Ghose filter.
Molecular Weight: under 500 by Lipinski's rules;
180 to 480 by the Ghose filter; less than 300 by the rule of 3 for
lead-like compounds.
H-bond acceptors: 10 or fewer by Lipinski's rules;
not more than 3 by the rule of 3 for lead-like compounds.
H-bond donors: 5 or fewer by Lipinski's rules;
not more than 3 by the rule of 3 for lead-like compounds.
Rotatable bonds: 10 or fewer by the Ghose filter;
no more than 3 by the rule of 3 for lead-like compounds.
Polar surface area: no greater than 140 Å2
by the Ghose filter.
This is the work of Dr. Mauricio Cafiero and may be used widely though attribution is appreciated.
