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| SMILES: | OC1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23-,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=172.313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.647 g/mol | logS: -9.21273 | SlogP: 6.5677 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0632396 | Sterimol/B1: 2.12983 | Sterimol/B2: 4.17169 | Sterimol/B3: 4.4637 | |||
| Sterimol/B4: 5.50824 | Sterimol/L: 20.4151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.691 | Positive charged surface: 496.773 | Negative charged surface: 174.918 | Volume: 432.875 | |||
| Hydrophobic surface: 519.742 | Hydrophilic surface: 151.949 | |||||
| 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.