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| SMILES: | O(C(=O)C)C1CCN(C(=O)C(NC(OC(C)(C)C)=O)C(C)C)C1C(O)CC(=O)[O-] |
| InChI: | InChI=1/C19H32N2O8/c1-10(2)15(20-18(27)29-19(4,5)6)17(26)21-8-7-13(28-11(3)22)16(21)12(23)9-14(24)25/h10,12-13,15-16,23H,7-9H2,1-6H3,(H,20,27)(H,24,25)/p-1/t12-,13+,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.8277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.463 g/mol | logS: -2.3207 | SlogP: -0.4308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112623 | Sterimol/B1: 2.27125 | Sterimol/B2: 3.77493 | Sterimol/B3: 5.626 | |||
| Sterimol/B4: 7.51381 | Sterimol/L: 17.4859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.427 | Positive charged surface: 429 | Negative charged surface: 235.427 | Volume: 391.625 | |||
| Hydrophobic surface: 413.877 | Hydrophilic surface: 250.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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