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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(/C(/O)=C/C=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H34O4/c1-15(26)28-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(22(27)10-13-25)24(19,3)12-9-20(18)23/h4,10,13,17-21,27H,5-9,11-12,14H2,1-3H3/b22-10-/t17-,18+,19-,20-,21-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=131.404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.532 g/mol | logS: -5.66007 | SlogP: 5.1379 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165668 | Sterimol/B1: 2.25963 | Sterimol/B2: 2.4717 | Sterimol/B3: 6.14258 | |||
| Sterimol/B4: 7.35836 | Sterimol/L: 16.8195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.45 | Positive charged surface: 424.419 | Negative charged surface: 193.032 | Volume: 388.125 | |||
| Hydrophobic surface: 452.849 | Hydrophilic surface: 164.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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