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| SMILES: | OC1CCC2(C(CCC=3C4CCC(C(CCCC(C)C)C)C4(CCC2=3)C)C1C)C |
| InChI: | InChI=1/C28H48O/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/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=139.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.691 g/mol | logS: -10.0405 | SlogP: 7.7788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443182 | Sterimol/B1: 3.16565 | Sterimol/B2: 3.20579 | Sterimol/B3: 4.30875 | |||
| Sterimol/B4: 5.94461 | Sterimol/L: 21.0272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.9 | Positive charged surface: 528.356 | Negative charged surface: 165.544 | Volume: 447.75 | |||
| Hydrophobic surface: 548.865 | Hydrophilic surface: 145.035 | |||||
| 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.