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| SMILES: | O=C([O-])c1ccc(NC(=O)CCC(C(CCCCC)C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C19H27NO5/c1-3-4-5-6-16(19(24)25)13(2)7-12-17(21)20-15-10-8-14(9-11-15)18(22)23/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/p-2/t13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.3317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.411 g/mol | logS: -5.01836 | SlogP: 1.3513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0294152 | Sterimol/B1: 2.25824 | Sterimol/B2: 2.92927 | Sterimol/B3: 4.59476 | |||
| Sterimol/B4: 7.89343 | Sterimol/L: 20.9463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.935 | Positive charged surface: 383.527 | Negative charged surface: 271.408 | Volume: 346.125 | |||
| Hydrophobic surface: 408.823 | Hydrophilic surface: 246.112 | |||||
| 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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