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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)/p-1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=26.574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.479 g/mol | logS: -3.67483 | SlogP: 0.4691 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.20697 | Sterimol/B1: 2.30138 | Sterimol/B2: 4.5894 | Sterimol/B3: 7.35271 | |||
| Sterimol/B4: 14.256 | Sterimol/L: 17.5686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 846.067 | Positive charged surface: 532.493 | Negative charged surface: 313.574 | Volume: 433.875 | |||
| Hydrophobic surface: 552.889 | Hydrophilic surface: 293.178 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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