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| SMILES: | OC1CC2=CC=C3C4CCC(C(CCCCC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H42O/c1-5-6-7-8-18(2)22-11-12-23-21-10-9-19-17-20(27)13-15-25(19,3)24(21)14-16-26(22,23)4/h9-10,18,20,22-24,27H,5-8,11-17H2,1-4H3/t18-,20+,22-,23+,24-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.621 g/mol | logS: -9.11229 | SlogP: 7.0628 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0489331 | Sterimol/B1: 3.50609 | Sterimol/B2: 3.83664 | Sterimol/B3: 4.04495 | |||
| Sterimol/B4: 4.85856 | Sterimol/L: 21.2366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.68 | Positive charged surface: 493.728 | Negative charged surface: 163.952 | Volume: 412.25 | |||
| Hydrophobic surface: 539.061 | Hydrophilic surface: 118.619 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.