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| SMILES: | O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C26H38N2O3/c1-5-31-22-9-7-6-8-21(22)24(29)28-23(16(2)3)25(30)27-17(4)26-13-18-10-19(14-26)12-20(11-18)15-26/h6-9,16-20,23H,5,10-15H2,1-4H3,(H,27,30)(H,28,29)/t17-,18-,19+,20-,23+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.68 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.601 g/mol | logS: -6.85685 | SlogP: 4.5608 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110815 | Sterimol/B1: 2.09077 | Sterimol/B2: 4.41924 | Sterimol/B3: 5.34208 | |||
| Sterimol/B4: 8.18707 | Sterimol/L: 17.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.713 | Positive charged surface: 521.532 | Negative charged surface: 204.181 | Volume: 437.25 | |||
| Hydrophobic surface: 612.557 | Hydrophilic surface: 113.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.