Photo
Photograph a drawn structure, then drag across it to crop.
example
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- InChIKey
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- SMILES
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Edit SMILES
Fix a recognition error here, then recalculate.
Drug-likeness at a glance
The shaded band is the range typical of oral drugs. Points outside it are marked in red.
Drug space
approved drugs, PCA of 8 propertiesApproved drugMost similar (Morgan)This compound
Tap any point to see which drug it is.
How this map is made
PC1 rises with polar surface area, H-bond donors and acceptors and size. PC2 rises with size, aromatic rings and cLogP, and falls with Fsp3. The axes come from a principal component analysis of eight RDKit properties over 1,294 FDA-approved drugs, so any new structure can be placed on the same map.
All descriptors RDKit.js
Preparing 3D model…
Drag to rotate, pinch to zoom, two fingers to move. One low-energy conformer from OpenChemLib, minimised with MMFF94s. It is not a bound or crystal pose.