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| SMILES: | O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)c1ccccc1)C(=O )[O-] |
| InChI: | InChI=1/C22H32N2O8/c1-21(2,3)31-15(25)12-14(23-20(30)32-22(4,5)6)18(27)24-16(19(28)29)17(26)13-10-8-7-9-11-13/h7-11,14,16-17,26H,12H2,1-6H3,(H,23,30)(H,24,27)(H,28,29)/p-1/t14-,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.5309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.496 g/mol | logS: -4.0875 | SlogP: 0.6753 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124412 | Sterimol/B1: 3.78218 | Sterimol/B2: 4.03896 | Sterimol/B3: 5.9578 | |||
| Sterimol/B4: 8.65073 | Sterimol/L: 18.275 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.179 | Positive charged surface: 436.196 | Negative charged surface: 281.983 | Volume: 432.75 | |||
| Hydrophobic surface: 465.145 | Hydrophilic surface: 253.034 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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