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| SMILES: | OC(C(O)CCC)(C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C12H16O4/c1-2-6-10(13)12(16,11(14)15)9-7-4-3-5-8-9/h3-5,7-8,10,13,16H,2,6H2,1H3,(H,14,15)/p-1/t10-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.6559 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 223.248 g/mol | logS: -2.25385 | SlogP: 0.0966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0783807 | Sterimol/B1: 2.54171 | Sterimol/B2: 4.04299 | Sterimol/B3: 4.54201 | |||
| Sterimol/B4: 4.77898 | Sterimol/L: 13.8964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 431.9 | Positive charged surface: 242.573 | Negative charged surface: 189.327 | Volume: 217.25 | |||
| Hydrophobic surface: 302.875 | Hydrophilic surface: 129.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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