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| SMILES: | O=C(NNC(=O)CCC(CCC)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C15H20N2O4/c1-2-6-12(15(20)21)9-10-13(18)16-17-14(19)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.7321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.327 g/mol | logS: -3.26961 | SlogP: 0.394 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0206135 | Sterimol/B1: 2.37928 | Sterimol/B2: 3.27522 | Sterimol/B3: 4.502 | |||
| Sterimol/B4: 5.15563 | Sterimol/L: 19.7684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.42 | Positive charged surface: 332.367 | Negative charged surface: 237.053 | Volume: 282.375 | |||
| Hydrophobic surface: 372.703 | Hydrophilic surface: 196.717 | |||||
| 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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