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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C14H24N2O6/c1-7(2)5-9(13(19)20)15-11(17)12(18)16-10(14(21)22)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.6492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.338 g/mol | logS: -3.5671 | SlogP: -2.452 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155536 | Sterimol/B1: 2.18381 | Sterimol/B2: 4.5751 | Sterimol/B3: 4.86921 | |||
| Sterimol/B4: 7.19645 | Sterimol/L: 13.1166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.442 | Positive charged surface: 330.887 | Negative charged surface: 245.554 | Volume: 298.125 | |||
| Hydrophobic surface: 267.982 | Hydrophilic surface: 308.46 | |||||
| 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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