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| SMILES: | O(CCCC)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C22H24N2O5/c1-2-3-13-29-18-11-9-17(10-12-18)21(27)24-19(22(28)23-15-20(25)26)14-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3,(H,23,28)(H,24,27)(H,25,26)/p-1/b19-14+ |
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Potential Energy Epot(MMFF94)=87.612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.435 g/mol | logS: -5.39372 | SlogP: 1.5025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0298223 | Sterimol/B1: 3.50754 | Sterimol/B2: 3.78132 | Sterimol/B3: 4.23256 | |||
| Sterimol/B4: 6.69317 | Sterimol/L: 21.6878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.118 | Positive charged surface: 436.719 | Negative charged surface: 278.399 | Volume: 385.25 | |||
| Hydrophobic surface: 533.748 | Hydrophilic surface: 181.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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