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| SMILES: | O=C(Nc1cc(ccc1)C(=O)Nc1ccccc1C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4/c1-14-7-2-5-12-19(14)24-20(25)15-8-6-9-16(13-15)23-21(26)17-10-3-4-11-18(17)22(27)28/h2,5-9,12-13,17-18H,3-4,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.7965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -5.0695 | SlogP: 2.74212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625697 | Sterimol/B1: 2.41359 | Sterimol/B2: 3.82484 | Sterimol/B3: 5.18054 | |||
| Sterimol/B4: 6.64775 | Sterimol/L: 19.4591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.47 | Positive charged surface: 382.927 | Negative charged surface: 272.543 | Volume: 367.875 | |||
| Hydrophobic surface: 523.524 | Hydrophilic surface: 131.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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