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| SMILES: | O=C1CCC2C(CCC3C4(CCC5(C(CC(CC5)(C)C)C4(CCC23C)C)C)C)(C)C1C |
| InChI: | InChI=1/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=241.939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -12.397 | SlogP: 8.457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129645 | Sterimol/B1: 2.2095 | Sterimol/B2: 3.92133 | Sterimol/B3: 5.56045 | |||
| Sterimol/B4: 5.88486 | Sterimol/L: 16.6427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.705 | Positive charged surface: 438 | Negative charged surface: 186.705 | Volume: 461.5 | |||
| Hydrophobic surface: 479.381 | Hydrophilic surface: 145.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.