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| SMILES: | O(CC(=O)NCCCC(=O)[O-])c1ccccc1OCC(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C18H24N2O8/c21-15(19-9-3-7-17(23)24)11-27-13-5-1-2-6-14(13)28-12-16(22)20-10-4-8-18(25)26/h1-2,5-6H,3-4,7-12H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2 |
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Potential Energy Epot(MMFF94)=56.8634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.38 g/mol | logS: -2.51074 | SlogP: -2.2632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00783993 | Sterimol/B1: 2.37879 | Sterimol/B2: 2.41726 | Sterimol/B3: 2.4261 | |||
| Sterimol/B4: 10.0126 | Sterimol/L: 23.5794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.56 | Positive charged surface: 436.356 | Negative charged surface: 291.204 | Volume: 356.125 | |||
| Hydrophobic surface: 411.278 | Hydrophilic surface: 316.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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