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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.5131 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: 0.117168 | Sterimol/B1: 2.40423 | Sterimol/B2: 2.83184 | Sterimol/B3: 6.57773 | |||
| Sterimol/B4: 7.92793 | Sterimol/L: 17.9089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.065 | Positive charged surface: 431.562 | Negative charged surface: 255.503 | Volume: 392.375 | |||
| Hydrophobic surface: 410.208 | Hydrophilic surface: 276.857 | |||||
| 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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