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| SMILES: | OC1(C2C(C=C(C)C1=O)C(C=CC2C(=O)C)(C(=O)[O-])C)C |
| InChI: | InChI=1/C16H20O5/c1-8-7-11-12(16(4,21)13(8)18)10(9(2)17)5-6-15(11,3)14(19)20/h5-7,10-12,21H,1-4H3,(H,19,20)/p-1/t10-,11+,12+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.9795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.323 g/mol | logS: -1.51537 | SlogP: 0.03 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.554834 | Sterimol/B1: 2.22623 | Sterimol/B2: 4.106 | Sterimol/B3: 5.79476 | |||
| Sterimol/B4: 6.71821 | Sterimol/L: 11.3895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 457.458 | Positive charged surface: 264.51 | Negative charged surface: 192.949 | Volume: 272.25 | |||
| Hydrophobic surface: 272.224 | Hydrophilic surface: 185.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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