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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])c1cc(ccc1)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C18H24N2O6/c1-9(2)13(17(23)24)19-15(21)11-6-5-7-12(8-11)16(22)20-14(10(3)4)18(25)26/h5-10,13-14H,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.3959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.382 g/mol | logS: -3.65122 | SlogP: -1.3048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410686 | Sterimol/B1: 2.65178 | Sterimol/B2: 2.83204 | Sterimol/B3: 5.1202 | |||
| Sterimol/B4: 6.63213 | Sterimol/L: 18.1159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.115 | Positive charged surface: 336.56 | Negative charged surface: 287.555 | Volume: 341.125 | |||
| Hydrophobic surface: 342.326 | Hydrophilic surface: 281.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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