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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC1CC(N(C)C1=O)c1cccnc1 |
| InChI: | InChI=1/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/p-1/t8-,9+,10-,11-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.4561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.334 g/mol | logS: -0.48101 | SlogP: -2.977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0714558 | Sterimol/B1: 2.21442 | Sterimol/B2: 3.47955 | Sterimol/B3: 5.36815 | |||
| Sterimol/B4: 6.36337 | Sterimol/L: 16.9899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.209 | Positive charged surface: 385.075 | Negative charged surface: 194.135 | Volume: 313.5 | |||
| Hydrophobic surface: 338.251 | Hydrophilic surface: 240.958 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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