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| SMILES: | O=C(NC1CCCCC1NC(=O)c1ccccc1C(=O)[O-])c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C22H22N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.9581 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.41 g/mol | logS: -4.8871 | SlogP: -0.1154 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155995 | Sterimol/B1: 3.39865 | Sterimol/B2: 4.09605 | Sterimol/B3: 5.03417 | |||
| Sterimol/B4: 10.7527 | Sterimol/L: 13.6426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.543 | Positive charged surface: 339.899 | Negative charged surface: 289.644 | Volume: 369.625 | |||
| Hydrophobic surface: 460.943 | Hydrophilic surface: 168.6 | |||||
| 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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