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| SMILES: | O=C(NCCCCC(=O)[O-])c1cc(ccc1)C(=O)NCCCCC(=O)[O-] |
| InChI: | InChI=1/C18H24N2O6/c21-15(22)8-1-3-10-19-17(25)13-6-5-7-14(12-13)18(26)20-11-4-2-9-16(23)24/h5-7,12H,1-4,8-11H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/p-2 |
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Potential Energy Epot(MMFF94)=28.4997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.382 g/mol | logS: -2.76064 | SlogP: -1.0134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00904559 | Sterimol/B1: 2.5728 | Sterimol/B2: 2.70737 | Sterimol/B3: 2.71555 | |||
| Sterimol/B4: 5.69204 | Sterimol/L: 25.1774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.582 | Positive charged surface: 406.049 | Negative charged surface: 274.534 | Volume: 343.625 | |||
| Hydrophobic surface: 391.144 | Hydrophilic surface: 289.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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