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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)C)C |
| InChI: | InChI=1/C10H16N2O6/c1-5(11-6(2)13)9(16)12-7(10(17)18)3-4-8(14)15/h5,7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/p-2/t5-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.3738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.23 g/mol | logS: -0.86652 | SlogP: -3.7242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690865 | Sterimol/B1: 2.69732 | Sterimol/B2: 2.95358 | Sterimol/B3: 3.37732 | |||
| Sterimol/B4: 7.6153 | Sterimol/L: 12.8811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.79 | Positive charged surface: 249.643 | Negative charged surface: 228.147 | Volume: 225.625 | |||
| Hydrophobic surface: 206.36 | Hydrophilic surface: 271.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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