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| SMILES: | OC1C2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C |
| InChI: | InChI=1/C27H46O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h12,18-23,25,28H,6-11,13-17H2,1-5H3/t19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=157.306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.664 g/mol | logS: -10.6568 | SlogP: 7.3887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0848298 | Sterimol/B1: 2.32807 | Sterimol/B2: 3.42078 | Sterimol/B3: 4.36335 | |||
| Sterimol/B4: 8.4537 | Sterimol/L: 18.1544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.023 | Positive charged surface: 510.941 | Negative charged surface: 158.082 | Volume: 431 | |||
| Hydrophobic surface: 529.538 | Hydrophilic surface: 139.485 | |||||
| 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.