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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NC(C)C)cc1 |
| InChI: | InChI=1/C15H20N2O5/c1-9(2)16-11-5-3-10(4-6-11)14(20)17-12(15(21)22)7-8-13(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.7722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.318 g/mol | logS: -2.57816 | SlogP: -1.1147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105079 | Sterimol/B1: 3.545 | Sterimol/B2: 4.40889 | Sterimol/B3: 4.94261 | |||
| Sterimol/B4: 5.76377 | Sterimol/L: 15.2002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.923 | Positive charged surface: 303.74 | Negative charged surface: 254.183 | Volume: 288.125 | |||
| Hydrophobic surface: 296.963 | Hydrophilic surface: 260.96 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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