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| SMILES: | O=C1CCC2C1(CCC(=O)C2CC\C=C\C(=O)\C=C(\O)/C(=O)[O-])C |
| InChI: | InChI=1/C18H22O6/c1-18-9-8-14(20)12(13(18)6-7-16(18)22)5-3-2-4-11(19)10-15(21)17(23)24/h2,4,10,12-13,21H,3,5-9H2,1H3,(H,23,24)/p-1/b4-2+,15-10+/t12-,13+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.0995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.36 g/mol | logS: -2.17986 | SlogP: 1.0482 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0685081 | Sterimol/B1: 2.40031 | Sterimol/B2: 3.45012 | Sterimol/B3: 5.1279 | |||
| Sterimol/B4: 5.30974 | Sterimol/L: 17.3364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.818 | Positive charged surface: 321.835 | Negative charged surface: 256.983 | Volume: 313.375 | |||
| Hydrophobic surface: 337.601 | Hydrophilic surface: 241.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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