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| SMILES: | O=C([O-])c1ccc(NC(=O)CC(C(CCCCC)C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C18H25NO5/c1-3-4-5-6-15(18(23)24)12(2)11-16(20)19-14-9-7-13(8-10-14)17(21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/p-2/t12-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.7602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.384 g/mol | logS: -4.81659 | SlogP: 0.9612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0320182 | Sterimol/B1: 2.36718 | Sterimol/B2: 3.08479 | Sterimol/B3: 4.15775 | |||
| Sterimol/B4: 7.75893 | Sterimol/L: 20.0655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.608 | Positive charged surface: 352.865 | Negative charged surface: 263.743 | Volume: 327.25 | |||
| Hydrophobic surface: 379.921 | Hydrophilic surface: 236.687 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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