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| SMILES: | O1C2C(CC3OC(CCC3(O)C)C(OC)(CCCC(C)C2OC(=O)C)C)C(=C)C1=O |
| InChI: | InChI=1/C23H36O7/c1-13-8-7-10-23(5,27-6)17-9-11-22(4,26)18(29-17)12-16-14(2)21(25)30-20(16)19(13)28-15(3)24/h13,16-20,26H,2,7-12H2,1,3-6H3/t13-,16-,17+,18+,19+,20+,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=199.661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.534 g/mol | logS: -3.47438 | SlogP: 2.9297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.331579 | Sterimol/B1: 2.53185 | Sterimol/B2: 4.1917 | Sterimol/B3: 5.91139 | |||
| Sterimol/B4: 9.40485 | Sterimol/L: 13.7554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.568 | Positive charged surface: 440.352 | Negative charged surface: 181.215 | Volume: 409.125 | |||
| Hydrophobic surface: 449.424 | Hydrophilic surface: 172.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.