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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-])C(NC(=O)C([NH 3+])CC(=O)[O-])CC(=O)[O-] |
| InChI: | InChI=1/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/p-4/t5-,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.0541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.335 g/mol | logS: -0.58435 | SlogP: -11.6388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099692 | Sterimol/B1: 3.64192 | Sterimol/B2: 4.52634 | Sterimol/B3: 5.94262 | |||
| Sterimol/B4: 7.75686 | Sterimol/L: 17.6898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.538 | Positive charged surface: 302.695 | Negative charged surface: 400.843 | Volume: 372.75 | |||
| Hydrophobic surface: 138.264 | Hydrophilic surface: 565.274 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 10 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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