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| SMILES: | OC(C([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/p-1/t3-,4-,6+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.4832 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 233.2 g/mol | logS: 0.05075 | SlogP: -5.6476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106157 | Sterimol/B1: 2.67193 | Sterimol/B2: 3.2116 | Sterimol/B3: 3.64794 | |||
| Sterimol/B4: 5.72176 | Sterimol/L: 10.5717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 414.114 | Positive charged surface: 239.43 | Negative charged surface: 174.684 | Volume: 194.875 | |||
| Hydrophobic surface: 119.039 | Hydrophilic surface: 295.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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