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| SMILES: | OC1CC(O)C\C(=C\C=C/2\C3CCC(C(CCCC(O)(C)C)C)C3(CCC\2)C)\C1C |
| InChI: | InChI=1/C27H46O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10+,21-11-/t18-,19-,22-,23-,24+,25+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=201.846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.662 g/mol | logS: -7.47912 | SlogP: 5.7846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693181 | Sterimol/B1: 3.45649 | Sterimol/B2: 4.18078 | Sterimol/B3: 4.22509 | |||
| Sterimol/B4: 7.14935 | Sterimol/L: 20.7677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.246 | Positive charged surface: 543.028 | Negative charged surface: 181.218 | Volume: 448.875 | |||
| Hydrophobic surface: 524.583 | Hydrophilic surface: 199.663 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.