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| SMILES: | P(OC(CC)C(=O)[O-])(OP(O)(O)=O)(=O)C(N)C |
| InChI: | InChI=1/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-1/t4-,5+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=-68.4506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.125 g/mol | logS: 0.26165 | SlogP: -3.0018 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220481 | Sterimol/B1: 2.73403 | Sterimol/B2: 2.98429 | Sterimol/B3: 4.6064 | |||
| Sterimol/B4: 6.84917 | Sterimol/L: 11.0707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.245 | Positive charged surface: 242.445 | Negative charged surface: 203.8 | Volume: 217.125 | |||
| Hydrophobic surface: 153.517 | Hydrophilic surface: 292.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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