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| SMILES: | P(OC1(OC(COP(=O)([O-])[O-])C(O)C1O)O)(=O)([O-])[O-] |
| InChI: | InChI=1/C5H12O12P2/c6-3-2(1-15-18(9,10)11)16-5(8,4(3)7)17-19(12,13)14/h2-4,6-8H,1H2,(H2,9,10,11)(H2,12,13,14)/p-4/t2-,3-,4+,5+/m1/s1 |
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Potential Energy Epot(MMFF94)=-7.58673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.055 g/mol | logS: 1.15752 | SlogP: -7.6967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103409 | Sterimol/B1: 2.73899 | Sterimol/B2: 3.66638 | Sterimol/B3: 4.70144 | |||
| Sterimol/B4: 4.9102 | Sterimol/L: 12.9868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 445.222 | Positive charged surface: 140.912 | Negative charged surface: 304.311 | Volume: 198 | |||
| Hydrophobic surface: 71.8825 | Hydrophilic surface: 373.3395 | |||||
| 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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