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| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/p-1/t7-,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.2858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.292 g/mol | logS: -2.7239 | SlogP: -1.2677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331581 | Sterimol/B1: 2.24071 | Sterimol/B2: 3.58052 | Sterimol/B3: 3.98331 | |||
| Sterimol/B4: 6.69345 | Sterimol/L: 20.7075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.936 | Positive charged surface: 404.141 | Negative charged surface: 210.795 | Volume: 319.875 | |||
| Hydrophobic surface: 298.034 | Hydrophilic surface: 316.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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