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| SMILES: | O(C(C(Nc1ccc(cc1)C(=O)[O-])C(=O)Nc1ccc(cc1)C(=O)[O-])C)CC |
| InChI: | InChI=1/C20H22N2O6/c1-3-28-12(2)17(21-15-8-4-13(5-9-15)19(24)25)18(23)22-16-10-6-14(7-11-16)20(26)27/h4-12,17,21H,3H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/p-2/t12-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.3253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.388 g/mol | logS: -4.43453 | SlogP: 0.2578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0980401 | Sterimol/B1: 2.46676 | Sterimol/B2: 2.72347 | Sterimol/B3: 5.4607 | |||
| Sterimol/B4: 9.82399 | Sterimol/L: 16.8884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.068 | Positive charged surface: 327.18 | Negative charged surface: 318.888 | Volume: 359.75 | |||
| Hydrophobic surface: 389.727 | Hydrophilic surface: 256.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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