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| SMILES: | OC1CC2=CCC3C4CCC(C(CCCC(=O)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20-,21+,22+,23+,24-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=185.817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.62 g/mol | logS: -8.05781 | SlogP: 6.3217 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0894539 | Sterimol/B1: 3.44121 | Sterimol/B2: 4.43108 | Sterimol/B3: 4.8486 | |||
| Sterimol/B4: 5.42522 | Sterimol/L: 19.0516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.962 | Positive charged surface: 477.705 | Negative charged surface: 168.257 | Volume: 415.125 | |||
| Hydrophobic surface: 513.227 | Hydrophilic surface: 132.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.