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| SMILES: | O1C(C)C(NC(=O)C(NC(=O)CC)C)C2C(C(=O)CC(O)C2O)C1=O |
| InChI: | InChI=1/C16H24N2O7/c1-4-10(21)17-6(2)15(23)18-13-7(3)25-16(24)11-8(19)5-9(20)14(22)12(11)13/h6-7,9,11-14,20,22H,4-5H2,1-3H3,(H,17,21)(H,18,23)/t6-,7+,9+,11-,12-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.5283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.375 g/mol | logS: -1.14608 | SlogP: -1.7418 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655988 | Sterimol/B1: 3.16654 | Sterimol/B2: 3.60596 | Sterimol/B3: 4.59744 | |||
| Sterimol/B4: 4.9127 | Sterimol/L: 17.2281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.611 | Positive charged surface: 381.739 | Negative charged surface: 185.872 | Volume: 318.625 | |||
| Hydrophobic surface: 297.389 | Hydrophilic surface: 270.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.