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| SMILES: | O1CCCC1CNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1ccccc1 |
| InChI: | InChI=1/C22H24N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-17-6-3-2-4-7-17)22(26)23-15-19-8-5-13-27-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14-/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=130.476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.445 g/mol | logS: -5.21179 | SlogP: 3.06112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324388 | Sterimol/B1: 2.44062 | Sterimol/B2: 2.96167 | Sterimol/B3: 3.71168 | |||
| Sterimol/B4: 9.58808 | Sterimol/L: 18.8643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.409 | Positive charged surface: 421.64 | Negative charged surface: 237.769 | Volume: 365 | |||
| Hydrophobic surface: 583.979 | Hydrophilic surface: 75.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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