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| SMILES: | OC1CCC2(C(CCC=3C4CCC(C(CCC=C(C)C)C)C4(CCC2=3)C)C1C)C |
| InChI: | InChI=1/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20-,22+,23-,24+,26+,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=159.138 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.675 g/mol | logS: -9.31821 | SlogP: 7.6989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699771 | Sterimol/B1: 3.45265 | Sterimol/B2: 4.34496 | Sterimol/B3: 4.55654 | |||
| Sterimol/B4: 4.7922 | Sterimol/L: 20.4163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.977 | Positive charged surface: 506.318 | Negative charged surface: 178.659 | Volume: 444.125 | |||
| Hydrophobic surface: 567.336 | Hydrophilic surface: 117.641 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.