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| SMILES: | O=C1/C(=C(/O)\c2ccccc2)/C(N(CCCCCC(=O)[O-])C1=O)c1ccc(cc1)C |
| InChI: | InChI=1/C24H25NO5/c1-16-11-13-17(14-12-16)21-20(22(28)18-8-4-2-5-9-18)23(29)24(30)25(21)15-7-3-6-10-19(26)27/h2,4-5,8-9,11-14,21,28H,3,6-7,10,15H2,1H3,(H,26,27)/p-1/b22-20-/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.0656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.458 g/mol | logS: -5.08004 | SlogP: 2.82252 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.27203 | Sterimol/B1: 2.25355 | Sterimol/B2: 5.53589 | Sterimol/B3: 5.84015 | |||
| Sterimol/B4: 9.54982 | Sterimol/L: 16.4908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.064 | Positive charged surface: 409.913 | Negative charged surface: 274.151 | Volume: 394.875 | |||
| Hydrophobic surface: 464.427 | Hydrophilic surface: 219.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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