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| SMILES: | O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4/c1-14(2)13-28-17-9-7-15(8-10-17)21(25)24-20(22(26)27)11-16-12-23-19-6-4-3-5-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.0192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.6877 | SlogP: 2.29367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0938748 | Sterimol/B1: 3.83076 | Sterimol/B2: 4.40429 | Sterimol/B3: 5.23622 | |||
| Sterimol/B4: 6.92802 | Sterimol/L: 16.9982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.904 | Positive charged surface: 397.414 | Negative charged surface: 254.142 | Volume: 373 | |||
| Hydrophobic surface: 462.123 | Hydrophilic surface: 192.781 | |||||
| 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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