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| SMILES: | O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)[O-])CC |
| InChI: | InChI=1/C16H17NO4/c1-2-21-16(20)12-8-4-6-10-9-5-3-7-11(15(18)19)13(9)17-14(10)12/h3,5,7,12,17H,2,4,6,8H2,1H3,(H,18,19)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.3199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 286.307 g/mol | logS: -3.60338 | SlogP: 1.51437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043909 | Sterimol/B1: 2.73958 | Sterimol/B2: 3.74173 | Sterimol/B3: 4.73582 | |||
| Sterimol/B4: 7.07998 | Sterimol/L: 14.9479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.556 | Positive charged surface: 318.398 | Negative charged surface: 196.471 | Volume: 269.375 | |||
| Hydrophobic surface: 376.939 | Hydrophilic surface: 143.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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