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| SMILES: | O(C(=O)c1cccc(C)c1C)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C19H27NO3/c1-12-7-5-9-16(14(12)3)19(22)23-11-18(21)20-17-10-6-8-13(2)15(17)4/h5,7,9,13,15,17H,6,8,10-11H2,1-4H3,(H,20,21)/t13-,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.0952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.429 g/mol | logS: -5.07515 | SlogP: 3.40114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0291161 | Sterimol/B1: 3.46682 | Sterimol/B2: 3.51749 | Sterimol/B3: 3.56487 | |||
| Sterimol/B4: 5.23216 | Sterimol/L: 19.1519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.039 | Positive charged surface: 409.155 | Negative charged surface: 190.884 | Volume: 326.75 | |||
| Hydrophobic surface: 498.72 | Hydrophilic surface: 101.319 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.