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| SMILES: | O=C(N\C(=C/c1ccccc1)\C(=O)NCCCC(=O)[O-])C |
| InChI: | InChI=1/C15H18N2O4/c1-11(18)17-13(10-12-6-3-2-4-7-12)15(21)16-9-5-8-14(19)20/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)/p-1/b13-10+ |
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Potential Energy Epot(MMFF94)=40.2399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.311 g/mol | logS: -2.62229 | SlogP: -0.1901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124574 | Sterimol/B1: 2.03612 | Sterimol/B2: 3.53583 | Sterimol/B3: 3.90117 | |||
| Sterimol/B4: 10.8256 | Sterimol/L: 13.9135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.302 | Positive charged surface: 330.131 | Negative charged surface: 224.171 | Volume: 279.125 | |||
| Hydrophobic surface: 382.355 | Hydrophilic surface: 171.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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