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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])C(CC)C |
| InChI: | InChI=1/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-1/t5-,6+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=1.75686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 245.255 g/mol | logS: -1.07055 | SlogP: -3.9823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107714 | Sterimol/B1: 3.61693 | Sterimol/B2: 3.78883 | Sterimol/B3: 3.97837 | |||
| Sterimol/B4: 4.05145 | Sterimol/L: 13.5146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.251 | Positive charged surface: 268.541 | Negative charged surface: 177.71 | Volume: 221.875 | |||
| Hydrophobic surface: 192.534 | Hydrophilic surface: 253.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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