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| SMILES: | O(C(CNC(=O)C1CCC(C(=O)[O-])(C)C1(C)C)[CH2-])C |
| InChI: | InChI=1/C14H24NO4/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18)/q-1/p-1/t9-,10+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.7662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.341 g/mol | logS: -1.83782 | SlogP: 0.14409 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132927 | Sterimol/B1: 2.13515 | Sterimol/B2: 3.9018 | Sterimol/B3: 4.78926 | |||
| Sterimol/B4: 5.41537 | Sterimol/L: 13.715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.34 | Positive charged surface: 300.79 | Negative charged surface: 193.55 | Volume: 271.25 | |||
| Hydrophobic surface: 325.611 | Hydrophilic surface: 168.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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