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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])CCC(=O)[O-] |
| InChI: | InChI=1/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-2/t5-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.3104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.229 g/mol | logS: -0.36633 | SlogP: -6.1082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0839857 | Sterimol/B1: 3.09138 | Sterimol/B2: 3.83688 | Sterimol/B3: 5.02029 | |||
| Sterimol/B4: 5.18575 | Sterimol/L: 13.0563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.559 | Positive charged surface: 240.274 | Negative charged surface: 237.285 | Volume: 230.5 | |||
| Hydrophobic surface: 122.619 | Hydrophilic surface: 354.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | 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: 0 | ||||
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