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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)=74.5633 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: 0.236898 | Sterimol/B1: 2.83007 | Sterimol/B2: 3.22846 | Sterimol/B3: 4.46122 | |||
| Sterimol/B4: 7.84256 | Sterimol/L: 11.4687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.167 | Positive charged surface: 276.022 | Negative charged surface: 198.144 | Volume: 275.125 | |||
| Hydrophobic surface: 285.739 | Hydrophilic surface: 188.428 | |||||
| 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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