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| SMILES: | OC(C(NC(=O)c1ccc(cc1)C(=O)NC(C(O)C)C(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-3-5-10(6-4-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/p-2/t7-,8+,11+,12- |
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Potential Energy Epot(MMFF94)=77.5036 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.326 g/mol | logS: -2.43906 | SlogP: -3.8552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0608757 | Sterimol/B1: 2.29119 | Sterimol/B2: 2.76133 | Sterimol/B3: 4.65976 | |||
| Sterimol/B4: 6.23053 | Sterimol/L: 17.4849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.589 | Positive charged surface: 290.679 | Negative charged surface: 299.91 | Volume: 316.5 | |||
| Hydrophobic surface: 271.524 | Hydrophilic surface: 319.065 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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