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| SMILES: | P(OC1(OC(COP(=O)([O-])[O-])C(O)C1O)CO)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5-,6+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.5556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.082 g/mol | logS: 1.21348 | SlogP: -7.6542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.296261 | Sterimol/B1: 3.16389 | Sterimol/B2: 3.80259 | Sterimol/B3: 4.68175 | |||
| Sterimol/B4: 5.05228 | Sterimol/L: 12.895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.524 | Positive charged surface: 164.326 | Negative charged surface: 282.198 | Volume: 215.75 | |||
| Hydrophobic surface: 100.721 | Hydrophilic surface: 345.803 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 6 | 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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