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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)/b22-20+/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.5273 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.466 g/mol | logS: -4.81959 | SlogP: 4.15722 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0914329 | Sterimol/B1: 2.03741 | Sterimol/B2: 3.8729 | Sterimol/B3: 4.33315 | |||
| Sterimol/B4: 10.8263 | Sterimol/L: 19.5931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.61 | Positive charged surface: 431.83 | Negative charged surface: 272.78 | Volume: 393.125 | |||
| Hydrophobic surface: 514.813 | Hydrophilic surface: 189.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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