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| SMILES: | OC1CC2=CCC3C4CCC(/C(/O)=C\C=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H32O3/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20(25)9-12-23)22(17,2)11-8-18(16)21/h3,9,12,15-19,24-25H,4-8,10-11,13H2,1-2H3/b20-9+/t15-,16+,17-,18+,19+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=151.533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.495 g/mol | logS: -5.042 | SlogP: 4.5671 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.131193 | Sterimol/B1: 2.44914 | Sterimol/B2: 4.13162 | Sterimol/B3: 4.90622 | |||
| Sterimol/B4: 5.28266 | Sterimol/L: 15.061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.541 | Positive charged surface: 389.06 | Negative charged surface: 157.481 | Volume: 348.125 | |||
| Hydrophobic surface: 374.6 | Hydrophilic surface: 171.941 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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