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| SMILES: | P(OC1C(O)C(OC1COP(=O)([O-])[O-])n1c2ncnc(NCCCCCC[NH3+])c2nc1 )(=O)([O-])[O-] |
| InChI: | InChI=1/C16H28N6O10P2/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-12(23)13(32-34(27,28)29)10(31-16)7-30-33(24,25)26/h8-10,12-13,16,23H,1-7,17H2,(H,18,19,20)(H2,24,25,26)(H2,27,28,29)/p-3/t10-,12-,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.9283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.356 g/mol | logS: -1.37355 | SlogP: -5.6869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.01787 | Sterimol/B1: 2.36154 | Sterimol/B2: 2.62993 | Sterimol/B3: 4.54261 | |||
| Sterimol/B4: 9.90505 | Sterimol/L: 23.3021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.529 | Positive charged surface: 497.005 | Negative charged surface: 297.524 | Volume: 415.125 | |||
| Hydrophobic surface: 315.622 | Hydrophilic surface: 478.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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