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Main physico-chemical descriptors of the investigated drugs.
| Molecule | Canonical SMILES | Total polar surface area | Number of H-bond acceptors | Number of H-bond donors | Molecular globularity | Molecular Flexibility | logP (o/w) | Molecular weight |
|---|---|---|---|---|---|---|---|---|
| Chloroquine | Clc1cc2nccc (NC(CCC [NH+](CC)CC)C)c2cc1 | 28.20 | 3 | 1 | 0.173 | 5.996 | 4.287 | 320.888 |
| Hydroxychlor-oquine | Clc1cc2nccc (NC(CCC [NH+](CCO)CC)C)c2cc1 | 48.40 | 4 | 2 | 0.186 | 6.618 | 3.252 | 336.89 |
