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| SMILES: | O(C(=O)\C(=C\C)\C)C1C2CC(OC(=O)\C(=C\C)\C)CC(C)C2(CC(C(C)=C) C1O)C |
| InChI: | InChI=1/C25H38O5/c1-9-15(5)23(27)29-18-11-17(7)25(8)13-19(14(3)4)21(26)22(20(25)12-18)30-24(28)16(6)10-2/h9-10,17-22,26H,3,11-13H2,1-2,4-8H3/b15-9+,16-10-/t17-,18-,19-,20+,21+,22-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=160.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.574 g/mol | logS: -5.07592 | SlogP: 4.7517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22429 | Sterimol/B1: 4.04994 | Sterimol/B2: 5.09958 | Sterimol/B3: 6.27292 | |||
| Sterimol/B4: 7.35564 | Sterimol/L: 18.088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.319 | Positive charged surface: 477.296 | Negative charged surface: 249.023 | Volume: 432.625 | |||
| Hydrophobic surface: 566.25 | Hydrophilic surface: 160.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.