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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)=135.515 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: 0.116583 | Sterimol/B1: 2.7168 | Sterimol/B2: 3.21006 | Sterimol/B3: 4.8744 | |||
| Sterimol/B4: 6.57177 | Sterimol/L: 14.8675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.623 | Positive charged surface: 398.734 | Negative charged surface: 131.889 | Volume: 328.875 | |||
| Hydrophobic surface: 333.667 | Hydrophilic surface: 196.956 | |||||
| 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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