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| SMILES: | O(C(=O)C)C1(CC(C(O)CC2CC(=O)NC(=O)C2)C(O)C(C1)C)C |
| InChI: | InChI=1/C17H27NO6/c1-9-7-17(3,24-10(2)19)8-12(16(9)23)13(20)4-11-5-14(21)18-15(22)6-11/h9,11-13,16,20,23H,4-8H2,1-3H3,(H,18,21,22)/t9-,12-,13-,16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.404 g/mol | logS: -1.71111 | SlogP: 0.519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133854 | Sterimol/B1: 2.16792 | Sterimol/B2: 3.3087 | Sterimol/B3: 5.22968 | |||
| Sterimol/B4: 7.89844 | Sterimol/L: 15.1761 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.943 | Positive charged surface: 374.933 | Negative charged surface: 199.01 | Volume: 321.375 | |||
| Hydrophobic surface: 324.294 | Hydrophilic surface: 249.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.