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| SMILES: | O(C(=O)C)CC(O)C(O)C(O)C(NC(=O)C)C(O)CC(=O)C(=O)[O-] |
| InChI: | InChI=1/C13H21NO10/c1-5(15)14-10(7(17)3-8(18)13(22)23)12(21)11(20)9(19)4-24-6(2)16/h7,9-12,17,19-21H,3-4H2,1-2H3,(H,14,15)(H,22,23)/p-1/t7-,9+,10+,11+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.1277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.3 g/mol | logS: 0.1546 | SlogP: -4.7931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557088 | Sterimol/B1: 2.35881 | Sterimol/B2: 2.37968 | Sterimol/B3: 4.16358 | |||
| Sterimol/B4: 7.69814 | Sterimol/L: 18.685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.449 | Positive charged surface: 330.817 | Negative charged surface: 245.632 | Volume: 292 | |||
| Hydrophobic surface: 280.173 | Hydrophilic surface: 296.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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