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| SMILES: | O(CCCNC(=O)NC(Cc1ccccc1)C(=O)[O-])CC |
| InChI: | InChI=1/C15H22N2O4/c1-2-21-10-6-9-16-15(20)17-13(14(18)19)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.2257 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.343 g/mol | logS: -2.36161 | SlogP: 0.07337 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0478163 | Sterimol/B1: 3.16595 | Sterimol/B2: 3.57827 | Sterimol/B3: 5.73605 | |||
| Sterimol/B4: 5.85396 | Sterimol/L: 16.7106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.796 | Positive charged surface: 391.061 | Negative charged surface: 193.735 | Volume: 289.375 | |||
| Hydrophobic surface: 422.639 | Hydrophilic surface: 162.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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