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| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3NC(=O)CCC)C2OC(=O)CCC)CO1 )(=O)[O-] |
| InChI: | InChI=1/C22H31N6O9P/c1-4-7-13(29)25-19-16-20(24-11-23-19)28(22(27-16)26-14(30)8-5-2)21-18(36-15(31)9-6-3)17-12(35-21)10-34-38(32,33)37-17/h11-12,17-18,21H,4-10H2,1-3H3,(H,32,33)(H,26,27,30)(H,23,24,25,29)/p-1/t12-,17-,18+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=5.47924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.489 g/mol | logS: -5.58714 | SlogP: 0.8219 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0967437 | Sterimol/B1: 4.50275 | Sterimol/B2: 4.69356 | Sterimol/B3: 7.53177 | |||
| Sterimol/B4: 8.78318 | Sterimol/L: 19.4724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 834.077 | Positive charged surface: 568.876 | Negative charged surface: 265.201 | Volume: 474.75 | |||
| Hydrophobic surface: 473.272 | Hydrophilic surface: 360.805 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| 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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