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| SMILES: | P(OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.5724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.26 g/mol | logS: 1.6121 | SlogP: -7.6144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.229362 | Sterimol/B1: 2.88082 | Sterimol/B2: 3.89118 | Sterimol/B3: 5.26856 | |||
| Sterimol/B4: 7.0486 | Sterimol/L: 12.3644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.794 | Positive charged surface: 315.131 | Negative charged surface: 221.663 | Volume: 308.25 | |||
| Hydrophobic surface: 197.23 | Hydrophilic surface: 339.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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