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| SMILES: | O=C([O-])CNC(=O)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C |
| InChI: | InChI=1/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/p-1/b9-6-,12-11+,16-8+,17-14- |
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Potential Energy Epot(MMFF94)=62.5484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.486 g/mol | logS: -8.03045 | SlogP: 3.3841 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172957 | Sterimol/B1: 2.56647 | Sterimol/B2: 3.13023 | Sterimol/B3: 6.61306 | |||
| Sterimol/B4: 9.00602 | Sterimol/L: 14.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.98 | Positive charged surface: 456.869 | Negative charged surface: 237.111 | Volume: 382.125 | |||
| Hydrophobic surface: 530.263 | Hydrophilic surface: 163.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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