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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)[O-])CO)C |
| InChI: | InChI=1/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/p-1/t9-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.5428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.298 g/mol | logS: -2.16136 | SlogP: -1.2053 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0551996 | Sterimol/B1: 2.24888 | Sterimol/B2: 3.26909 | Sterimol/B3: 3.94189 | |||
| Sterimol/B4: 6.75644 | Sterimol/L: 17.782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.361 | Positive charged surface: 322.667 | Negative charged surface: 242.694 | Volume: 279.75 | |||
| Hydrophobic surface: 338.3 | Hydrophilic surface: 227.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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