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| SMILES: | O=C(NNC(=O)CC(C(CCC(C)C)C(=O)[O-])C)c1ccccc1 |
| InChI: | InChI=1/C18H26N2O4/c1-12(2)9-10-15(18(23)24)13(3)11-16(21)19-20-17(22)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/p-1/t13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.8038 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.408 g/mol | logS: -4.81527 | SlogP: 1.2761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410892 | Sterimol/B1: 1.97937 | Sterimol/B2: 2.45263 | Sterimol/B3: 5.14353 | |||
| Sterimol/B4: 7.02791 | Sterimol/L: 19.809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.425 | Positive charged surface: 376.758 | Negative charged surface: 262.667 | Volume: 334.75 | |||
| Hydrophobic surface: 424.115 | Hydrophilic surface: 215.31 | |||||
| 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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