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| SMILES: | P(O)(=O)(CC(CCC(=O)[O-])C(=O)[O-])CC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-4/t7-,8+ |
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Potential Energy Epot(MMFF94)=9.03007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.216 g/mol | logS: 0.28286 | SlogP: -6.021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.091968 | Sterimol/B1: 3.98165 | Sterimol/B2: 4.27765 | Sterimol/B3: 4.44374 | |||
| Sterimol/B4: 4.95595 | Sterimol/L: 17.0417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.765 | Positive charged surface: 237.046 | Negative charged surface: 307.719 | Volume: 274.625 | |||
| Hydrophobic surface: 165.648 | Hydrophilic surface: 379.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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