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| SMILES: | P(OC1C(OP(=O)([O-])[O-])C(O)C(OP(=O)([O-])[O-])C(O)C1OP(=O)( [O-])[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ |
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Potential Energy Epot(MMFF94)=109.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.008 g/mol | logS: 1.75338 | SlogP: -12.7034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.285496 | Sterimol/B1: 4.60257 | Sterimol/B2: 4.7722 | Sterimol/B3: 4.92496 | |||
| Sterimol/B4: 8.24931 | Sterimol/L: 12.9596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.131 | Positive charged surface: 98.0568 | Negative charged surface: 467.074 | Volume: 286.125 | |||
| Hydrophobic surface: 57.9369 | Hydrophilic surface: 507.1941 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 12 | 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: 0 | ||||
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