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| SMILES: | O=C(NC(CCCCNC(=O)c1ccccc1)C(=O)[O-])C1CCCCC1 |
| InChI: | InChI=1/C20H28N2O4/c23-18(15-9-3-1-4-10-15)21-14-8-7-13-17(20(25)26)22-19(24)16-11-5-2-6-12-16/h1,3-4,9-10,16-17H,2,5-8,11-14H2,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.193 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.446 g/mol | logS: -4.4197 | SlogP: 1.4017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0304144 | Sterimol/B1: 2.71425 | Sterimol/B2: 4.34009 | Sterimol/B3: 4.48656 | |||
| Sterimol/B4: 7.44589 | Sterimol/L: 20.1799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.783 | Positive charged surface: 439.899 | Negative charged surface: 229.883 | Volume: 358.625 | |||
| Hydrophobic surface: 516.258 | Hydrophilic surface: 153.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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