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| SMILES: | OC=1CC(C=C(NC(C(=O)[O-])C)C=1C(=O)CCC)c1ccccc1 |
| InChI: | InChI=1/C19H23NO4/c1-3-7-16(21)18-15(20-12(2)19(23)24)10-14(11-17(18)22)13-8-5-4-6-9-13/h4-6,8-10,12,14,20,22H,3,7,11H2,1-2H3,(H,23,24)/p-1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.3311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.388 g/mol | logS: -3.49223 | SlogP: 1.9671 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.297774 | Sterimol/B1: 2.45656 | Sterimol/B2: 2.66896 | Sterimol/B3: 6.56705 | |||
| Sterimol/B4: 8.47845 | Sterimol/L: 13.5751 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.7 | Positive charged surface: 336.383 | Negative charged surface: 235.317 | Volume: 324.125 | |||
| Hydrophobic surface: 390.909 | Hydrophilic surface: 180.791 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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