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| SMILES: | OC1CC(O)C(\C=C\C(O)CCc2ccccc2)C1CCOCCCC(=O)N |
| InChI: | InChI=1/C22H33NO5/c23-22(27)7-4-13-28-14-12-19-18(20(25)15-21(19)26)11-10-17(24)9-8-16-5-2-1-3-6-16/h1-3,5-6,10-11,17-21,24-26H,4,7-9,12-15H2,(H2,23,27)/b11-10+/t17-,18+,19+,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.4623 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.508 g/mol | logS: -2.40996 | SlogP: 1.56637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581964 | Sterimol/B1: 2.88461 | Sterimol/B2: 4.41199 | Sterimol/B3: 5.11922 | |||
| Sterimol/B4: 10.0542 | Sterimol/L: 19.1918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.388 | Positive charged surface: 547.13 | Negative charged surface: 203.257 | Volume: 399.25 | |||
| Hydrophobic surface: 505.446 | Hydrophilic surface: 244.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.