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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)/b19-14+ |
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Potential Energy Epot(MMFF94)=111.329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.443 g/mol | logS: -5.13327 | SlogP: 2.8372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0257522 | Sterimol/B1: 3.71493 | Sterimol/B2: 3.8855 | Sterimol/B3: 4.32651 | |||
| Sterimol/B4: 6.60033 | Sterimol/L: 21.4245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.413 | Positive charged surface: 441.225 | Negative charged surface: 267.188 | Volume: 381.75 | |||
| Hydrophobic surface: 516.747 | Hydrophilic surface: 191.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
