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| SMILES: | OC(C(CCC)C(=O)[O-])(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H14O7/c1-2-3-5(7(12)13)9(16,8(14)15)4-6(10)11/h5,16H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-3/t5-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.9818 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 231.18 g/mol | logS: -1.15292 | SlogP: -4.2264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127575 | Sterimol/B1: 3.19289 | Sterimol/B2: 3.48238 | Sterimol/B3: 4.01601 | |||
| Sterimol/B4: 4.938 | Sterimol/L: 12.8406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 398.683 | Positive charged surface: 174.423 | Negative charged surface: 224.26 | Volume: 190.875 | |||
| Hydrophobic surface: 139.531 | Hydrophilic surface: 259.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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