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| SMILES: | O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C\c1ccccc1 |
| InChI: | InChI=1/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/b19-16+/t20-,21+,22-,23-,25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=141.728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.557 g/mol | logS: -8.59971 | SlogP: 6.6818 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.172778 | Sterimol/B1: 2.11439 | Sterimol/B2: 3.74615 | Sterimol/B3: 5.96756 | |||
| Sterimol/B4: 6.97474 | Sterimol/L: 15.5309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.157 | Positive charged surface: 394.445 | Negative charged surface: 199.712 | Volume: 382.75 | |||
| Hydrophobic surface: 535.689 | Hydrophilic surface: 58.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.