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| SMILES: | O=C([O-])C1C(C(=O)[O-])C(CC1C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t2-,3+,4-,5-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 242.139 g/mol | logS: 0.00777 | SlogP: -6.1455 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.321496 | Sterimol/B1: 3.05995 | Sterimol/B2: 3.91627 | Sterimol/B3: 3.97201 | |||
| Sterimol/B4: 5.98812 | Sterimol/L: 10.2521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 375.634 | Positive charged surface: 121.6 | Negative charged surface: 254.034 | Volume: 180.75 | |||
| Hydrophobic surface: 65.0125 | Hydrophilic surface: 310.6215 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 8 | 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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