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| SMILES: | O1C2C(CC(OC(=O)C)C(O)(CC\C=C(/CC\C=C(/C2)\C)\C)C)C(=C)C1=O |
| InChI: | InChI=1/C22H32O5/c1-14-8-6-9-15(2)12-19-18(16(3)21(24)27-19)13-20(26-17(4)23)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10+,15-9+/t18-,19+,20-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=151.628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.493 g/mol | logS: -3.32945 | SlogP: 4.0137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.493354 | Sterimol/B1: 2.4308 | Sterimol/B2: 4.24307 | Sterimol/B3: 6.57742 | |||
| Sterimol/B4: 7.66955 | Sterimol/L: 12.9794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.638 | Positive charged surface: 317.554 | Negative charged surface: 220.084 | Volume: 376.375 | |||
| Hydrophobic surface: 364.675 | Hydrophilic surface: 172.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.