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| SMILES: | O(CCCC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C18H19NO4/c1-13-7-9-16(10-8-13)23-11-3-6-17(20)19-15-5-2-4-14(12-15)18(21)22/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=55.3577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.345 g/mol | logS: -4.21915 | SlogP: 2.15622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00525224 | Sterimol/B1: 2.38164 | Sterimol/B2: 2.5199 | Sterimol/B3: 3.89098 | |||
| Sterimol/B4: 5.28819 | Sterimol/L: 20.6602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.315 | Positive charged surface: 342.082 | Negative charged surface: 257.233 | Volume: 305.5 | |||
| Hydrophobic surface: 459.772 | Hydrophilic surface: 139.543 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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