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| SMILES: | O=C1CCC2C1(CCC(=O)C2C(O)CC(=O)\C(=C\CC(=O)C(=O)[O-])\C)C |
| InChI: | InChI=1/C19H24O7/c1-10(3-5-13(21)18(25)26)14(22)9-15(23)17-11-4-6-16(24)19(11,2)8-7-12(17)20/h3,11,15,17,23H,4-9H2,1-2H3,(H,25,26)/p-1/b10-3-/t11-,15-,17+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.386 g/mol | logS: -1.51242 | SlogP: -0.0736 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.153161 | Sterimol/B1: 2.01247 | Sterimol/B2: 3.66117 | Sterimol/B3: 4.60181 | |||
| Sterimol/B4: 8.41857 | Sterimol/L: 14.5658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.259 | Positive charged surface: 338.312 | Negative charged surface: 247.947 | Volume: 335 | |||
| Hydrophobic surface: 338.51 | Hydrophilic surface: 247.749 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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