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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)C)C(=O)[O-])C |
| InChI: | InChI=1/C15H20N2O6/c1-9(13(19)17-12(10(2)18)14(20)21)16-15(22)23-8-11-6-4-3-5-7-11/h3-7,9-10,12,18H,8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)/p-1/t9-,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.8685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.325 g/mol | logS: -2.48857 | SlogP: -0.8168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0527144 | Sterimol/B1: 2.50963 | Sterimol/B2: 3.42917 | Sterimol/B3: 3.8849 | |||
| Sterimol/B4: 7.4015 | Sterimol/L: 17.6091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.046 | Positive charged surface: 349.527 | Negative charged surface: 250.519 | Volume: 298.625 | |||
| Hydrophobic surface: 358.729 | Hydrophilic surface: 241.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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