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| SMILES: | OC(=O)C[NH+](C(C(=O)[O-])C)CC[NH+](C(C(=O)[O-])C)CC(=O)[O-] |
| InChI: | InChI=1/C12H20N2O8/c1-7(11(19)20)13(5-9(15)16)3-4-14(6-10(17)18)8(2)12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-1/t7-,8+ |
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Potential Energy Epot(MMFF94)=64.6105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.29 g/mol | logS: -0.75667 | SlogP: -8.1325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.209655 | Sterimol/B1: 2.56347 | Sterimol/B2: 4.99565 | Sterimol/B3: 5.23783 | |||
| Sterimol/B4: 5.44559 | Sterimol/L: 12.6203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.529 | Positive charged surface: 257.885 | Negative charged surface: 235.645 | Volume: 275.875 | |||
| Hydrophobic surface: 174.679 | Hydrophilic surface: 318.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| 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: 0 | ||||
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