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| SMILES: | O=C(C(C(N)C(=O)[O-])CCC([NH3+])C(=O)[O-])CCC([NH3+])C(=O)[O- ] |
| InChI: | InChI=1/C12H21N3O7/c13-6(10(17)18)2-1-5(9(15)12(21)22)8(16)4-3-7(14)11(19)20/h5-7,9H,1-4,13-15H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t5-,6-,7+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=13.3663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.306 g/mol | logS: 0.04023 | SlogP: -7.4699 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.125211 | Sterimol/B1: 3.41145 | Sterimol/B2: 3.94928 | Sterimol/B3: 4.49183 | |||
| Sterimol/B4: 5.9809 | Sterimol/L: 14.2601 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.138 | Positive charged surface: 307.674 | Negative charged surface: 209.464 | Volume: 274.875 | |||
| Hydrophobic surface: 135.947 | Hydrophilic surface: 381.191 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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