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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=-12.3522 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: 0.0659411 | Sterimol/B1: 2.50346 | Sterimol/B2: 3.534 | Sterimol/B3: 4.14709 | |||
| Sterimol/B4: 4.77393 | Sterimol/L: 16.4582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.549 | Positive charged surface: 166.898 | Negative charged surface: 311.651 | Volume: 220 | |||
| Hydrophobic surface: 97.4849 | Hydrophilic surface: 381.0641 | |||||
| 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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