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| SMILES: | O=C([O-])C(C[NH2+]CCCCC([NH3+])C(=O)[O-])C[NH2+]CCCCC([NH3+] )C(=O)[O-] |
| InChI: | InChI=1/C16H32N4O6/c17-12(15(23)24)5-1-3-7-19-9-11(14(21)22)10-20-8-4-2-6-13(18)16(25)26/h11-13,19-20H,1-10,17-18H2,(H,21,22)(H,23,24)(H,25,26)/p+1/t11-,12+,13- |
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Potential Energy Epot(MMFF94)=-39.2022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.462 g/mol | logS: -0.14555 | SlogP: -8.4593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.019482 | Sterimol/B1: 2.6754 | Sterimol/B2: 3.56169 | Sterimol/B3: 4.21405 | |||
| Sterimol/B4: 5.29567 | Sterimol/L: 24.2349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.614 | Positive charged surface: 529.96 | Negative charged surface: 179.654 | Volume: 363.25 | |||
| Hydrophobic surface: 323.048 | Hydrophilic surface: 386.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 4 | |||
| 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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