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| SMILES: | O(C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NC(CCC(OCC)=O)C(O)=O)CC |
| InChI: | InChI=1/C22H30N2O9/c1-3-31-18(25)12-10-16(24-22(30)33-14-15-8-6-5-7-9-15)20(27)23-17(21(28)29)11-13-19(26)32-4-2/h5-9,16-17H,3-4,10-14H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.2849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.487 g/mol | logS: -3.41438 | SlogP: 1.8038 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0567238 | Sterimol/B1: 2.44577 | Sterimol/B2: 2.68544 | Sterimol/B3: 5.39392 | |||
| Sterimol/B4: 13.8033 | Sterimol/L: 21.4189 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 839.409 | Positive charged surface: 552.031 | Negative charged surface: 287.378 | Volume: 434.25 | |||
| Hydrophobic surface: 545.115 | Hydrophilic surface: 294.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
