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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.4041 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: 0.320507 | Sterimol/B1: 2.96653 | Sterimol/B2: 3.67645 | Sterimol/B3: 5.67981 | |||
| Sterimol/B4: 7.01112 | Sterimol/L: 13.6805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.691 | Positive charged surface: 288.041 | Negative charged surface: 247.65 | Volume: 309 | |||
| Hydrophobic surface: 224.021 | Hydrophilic surface: 311.67 | |||||
| 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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