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| SMILES: | P(OCC(O)C(O)C(O)C(=O)COP(=O)([O-])[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,5+,6+/m0/s1 |
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Potential Energy Epot(MMFF94)=-13.4879 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.082 g/mol | logS: 1.22957 | SlogP: -7.8116 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100932 | Sterimol/B1: 3.40422 | Sterimol/B2: 3.59502 | Sterimol/B3: 3.63122 | |||
| Sterimol/B4: 3.77153 | Sterimol/L: 15.259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.716 | Positive charged surface: 162.803 | Negative charged surface: 303.914 | Volume: 222.375 | |||
| Hydrophobic surface: 104.701 | Hydrophilic surface: 362.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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