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| SMILES: | O=C(NNC(=O)CC(C(CCCC)C(=O)[O-])C)c1ccccc1 |
| InChI: | InChI=1/C17H24N2O4/c1-3-4-10-14(17(22)23)12(2)11-15(20)18-19-16(21)13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.3773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.381 g/mol | logS: -4.30005 | SlogP: 1.0301 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.028975 | Sterimol/B1: 2.15113 | Sterimol/B2: 3.30711 | Sterimol/B3: 4.10838 | |||
| Sterimol/B4: 6.81912 | Sterimol/L: 19.7744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.22 | Positive charged surface: 365.653 | Negative charged surface: 252.567 | Volume: 319.125 | |||
| Hydrophobic surface: 407.441 | Hydrophilic surface: 210.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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