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| SMILES: | OC1CCC2C3C(CCC12C)C1(C\C(=C(\O)/N)\C(=O)CC1CC3)C |
| InChI: | InChI=1/C20H31NO3/c1-19-8-7-15-12(14(19)5-6-17(19)23)4-3-11-9-16(22)13(18(21)24)10-20(11,15)2/h11-12,14-15,17,23-24H,3-10,21H2,1-2H3/b18-13+/t11-,12-,14-,15-,17-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=129.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.472 g/mol | logS: -4.28165 | SlogP: 3.2973 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0967748 | Sterimol/B1: 2.02426 | Sterimol/B2: 3.82021 | Sterimol/B3: 4.72902 | |||
| Sterimol/B4: 5.86917 | Sterimol/L: 15.2041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.512 | Positive charged surface: 408.279 | Negative charged surface: 121.233 | Volume: 329.75 | |||
| Hydrophobic surface: 339.903 | Hydrophilic surface: 189.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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