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| SMILES: | O(CC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C)C(=O)C(C)=C |
| InChI: | InChI=1/C24H34O2/c1-16(2)18-8-10-20-19(14-18)9-11-21-23(5,12-7-13-24(20,21)6)15-26-22(25)17(3)4/h8,10,14,16,21H,3,7,9,11-13,15H2,1-2,4-6H3/t21-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.534 g/mol | logS: -7.29687 | SlogP: 5.93957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0795872 | Sterimol/B1: 2.01304 | Sterimol/B2: 3.43288 | Sterimol/B3: 5.65279 | |||
| Sterimol/B4: 5.87945 | Sterimol/L: 19.2195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.874 | Positive charged surface: 419.223 | Negative charged surface: 214.651 | Volume: 384.125 | |||
| Hydrophobic surface: 489.779 | Hydrophilic surface: 144.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.