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| SMILES: | OC(=O)C[NH+](C(C([NH+](CC(O)=O)CC(O)=O)(C)C)(C)C)CC(O)=O |
| InChI: | InChI=1/C14H24N2O8/c1-13(2,15(5-9(17)18)6-10(19)20)14(3,4)16(7-11(21)22)8-12(23)24/h5-8H2,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p+2 |
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Potential Energy Epot(MMFF94)=135.552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.368 g/mol | logS: -0.62974 | SlogP: -3.3482 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.413723 | Sterimol/B1: 2.28475 | Sterimol/B2: 4.74863 | Sterimol/B3: 4.83401 | |||
| Sterimol/B4: 7.31838 | Sterimol/L: 12.8499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.663 | Positive charged surface: 310.222 | Negative charged surface: 201.441 | Volume: 320.875 | |||
| Hydrophobic surface: 160.812 | Hydrophilic surface: 350.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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