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| SMILES: | O1CC\C(=C\C=O)\C2(O)NC(=O)C1(NC2=O)C([O-])C(O)(CO)C |
| InChI: | InChI=1/C13H17N2O8/c1-11(21,6-17)8(18)13-10(20)14-12(22,9(19)15-13)7(2-4-16)3-5-23-13/h2,4,8,17,21-22H,3,5-6H2,1H3,(H,14,20)(H,15,19)/q-1/b7-2+/t8-,11-,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.584 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.285 g/mol | logS: -0.50637 | SlogP: -3.2947 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.139653 | Sterimol/B1: 2.84297 | Sterimol/B2: 3.36759 | Sterimol/B3: 5.01947 | |||
| Sterimol/B4: 5.7192 | Sterimol/L: 15.0079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.574 | Positive charged surface: 275.67 | Negative charged surface: 210.904 | Volume: 269.75 | |||
| Hydrophobic surface: 185.167 | Hydrophilic surface: 301.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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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