Symmetry elements

Here is another awesome tool that I just saw in a Chemical Forums post. It lets you visualize symmetry elements and even animate the corresponding symmetry operations.

Let's take for example trisoxalato-iron(III). What symmetry elements does it have?

First there is a C₃ axis that goes between the ligands. It goes through a face of the coordination octahedron.



Second there is a C₂' axis perpendicular to the main axis. It goes through an edge of the octahedron.


There are no more symmetry elements, the complex is of D₃ symmetry.

Druglikeness

Because I like cheminformatics tools and because I got a nice e-email, here is one: Osiris Property Explorer. It lets you predict pharmaceutically relevent properties of a molecule and it computes absolute configurations in chiral molecules.

This is what it looks like with my test molecule.

You can see that the two chiral centers are of S configuration.

More important it has a druglikeness of 1.8 and no Toxicity Risks. So it would make sense to pay me huge amounts of money for a patent and start building a plant for large scale production. Because with this kind of a druglikeness it does not matter much that it has a high octanol/water partition coefficient, is not soluble in water, and has a rather high mass ...