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| SMILES: | P1(OC2CC(OC2CO1)n1c2ncnc(NC(=O)CCC)c2nc1)(=O)[O-] |
| InChI: | InChI=1/C14H18N5O6P/c1-2-3-10(20)18-13-12-14(16-6-15-13)19(7-17-12)11-4-8-9(24-11)5-23-26(21,22)25-8/h6-9,11H,2-5H2,1H3,(H,21,22)(H,15,16,18,20)/p-1/t8-,9+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=9.86478 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.293 g/mol | logS: -3.12821 | SlogP: -0.2385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0271854 | Sterimol/B1: 2.238 | Sterimol/B2: 3.39532 | Sterimol/B3: 3.69935 | |||
| Sterimol/B4: 6.67339 | Sterimol/L: 20.5129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.599 | Positive charged surface: 397.69 | Negative charged surface: 205.909 | Volume: 310.875 | |||
| Hydrophobic surface: 318.927 | Hydrophilic surface: 284.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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