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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])C(C)C |
| InChI: | InChI=1/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-1/t6-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.0966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 245.255 g/mol | logS: -0.7571 | SlogP: -3.9823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12497 | Sterimol/B1: 2.49684 | Sterimol/B2: 4.67716 | Sterimol/B3: 5.05086 | |||
| Sterimol/B4: 5.19224 | Sterimol/L: 12.7661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.287 | Positive charged surface: 266.853 | Negative charged surface: 194.434 | Volume: 227.875 | |||
| Hydrophobic surface: 171.872 | Hydrophilic surface: 289.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| 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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