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| SMILES: | P(OCC1OC(OC2OC(CO)C(O)C(O)C2O)(CO)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H22O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-18H,1-3H2,(H2,20,21,22)/q-1/p-2/t4-,5+,6+,7-,8+,9+,10-,11+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.4819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.252 g/mol | logS: 1.36535 | SlogP: -7.1746 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.264214 | Sterimol/B1: 3.35937 | Sterimol/B2: 4.32505 | Sterimol/B3: 4.38291 | |||
| Sterimol/B4: 8.41907 | Sterimol/L: 12.0056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.634 | Positive charged surface: 288.689 | Negative charged surface: 240.945 | Volume: 308.875 | |||
| Hydrophobic surface: 216.146 | Hydrophilic surface: 313.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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