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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1N1C(=O)C(CCC(C)C)(CC)C(=O)NC1=O |
| InChI: | InChI=1/C17H27N2O8/c1-4-17(6-5-8(2)3)14(24)18-16(26)19(15(17)25)13-12(23)11(22)10(21)9(7-20)27-13/h8-13,20-22H,4-7H2,1-3H3,(H,18,24,26)/q-1/t9-,10-,11+,12-,13-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=17.6031 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.409 g/mol | logS: -2.71693 | SlogP: -0.8645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104818 | Sterimol/B1: 2.40653 | Sterimol/B2: 3.14026 | Sterimol/B3: 4.89506 | |||
| Sterimol/B4: 9.61337 | Sterimol/L: 14.8966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.591 | Positive charged surface: 375.282 | Negative charged surface: 215.309 | Volume: 346.875 | |||
| Hydrophobic surface: 305.22 | Hydrophilic surface: 285.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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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