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| SMILES: | O=C\1CC(C=C(NC(C(=O)[O-])C)/C/1=C(/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/h4-6,8-10,12,14,20-21H,3,7,11H2,1-2H3,(H,23,24)/p-1/b18-16+/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.5236 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: 0.169636 | Sterimol/B1: 2.33429 | Sterimol/B2: 3.6527 | Sterimol/B3: 4.67752 | |||
| Sterimol/B4: 10.6758 | Sterimol/L: 14.3925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.107 | Positive charged surface: 358.008 | Negative charged surface: 231.099 | Volume: 326.625 | |||
| Hydrophobic surface: 420.932 | Hydrophilic surface: 168.175 | |||||
| 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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