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| SMILES: | O1C(C)C(NC(=O)C(NC(=O)C)C)C2C(C(=O)CC(O)C2O)C1=O |
| InChI: | InChI=1/C15H22N2O7/c1-5(16-7(3)18)14(22)17-12-6(2)24-15(23)10-8(19)4-9(20)13(21)11(10)12/h5-6,9-13,20-21H,4H2,1-3H3,(H,16,18)(H,17,22)/t5-,6+,9-,10-,11-,12+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.9708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.348 g/mol | logS: -0.94431 | SlogP: -2.1319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130808 | Sterimol/B1: 2.51656 | Sterimol/B2: 2.52757 | Sterimol/B3: 4.98074 | |||
| Sterimol/B4: 8.04035 | Sterimol/L: 14.9525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.882 | Positive charged surface: 351.537 | Negative charged surface: 197.344 | Volume: 301.5 | |||
| Hydrophobic surface: 281.309 | Hydrophilic surface: 267.573 | |||||
| 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.