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| SMILES: | O1C(C(O)=O)C(O)C(O)C(O)C1N1C(=O)C(NC1=O)(CC)c1ccccc1 |
| InChI: | InChI=1/C17H20N2O8/c1-2-17(8-6-4-3-5-7-8)15(25)19(16(26)18-17)13-11(22)9(20)10(21)12(27-13)14(23)24/h3-7,9-13,20-22H,2H2,1H3,(H,18,26)(H,23,24)/t9-,10-,11+,12-,13+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.2242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.353 g/mol | logS: -1.8918 | SlogP: -0.9526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0796395 | Sterimol/B1: 2.46154 | Sterimol/B2: 3.59001 | Sterimol/B3: 4.07769 | |||
| Sterimol/B4: 8.40786 | Sterimol/L: 14.8297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.914 | Positive charged surface: 342.102 | Negative charged surface: 228.812 | Volume: 323.5 | |||
| Hydrophobic surface: 283.881 | Hydrophilic surface: 287.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules
