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| SMILES: | O(C(C(O)C(=O)[O-])C(=O)[O-])C(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C8H10O10/c9-3(10)1-2(6(12)13)18-5(8(16)17)4(11)7(14)15/h2,4-5,11H,1H2,(H,9,10)(H,12,13)(H,14,15)(H,16,17)/p-4/t2-,4+,5-/m1/s1 |
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Potential Energy Epot(MMFF94)=140.9 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 262.126 g/mol | logS: -0.43772 | SlogP: -7.5092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152547 | Sterimol/B1: 2.67944 | Sterimol/B2: 4.26618 | Sterimol/B3: 4.44052 | |||
| Sterimol/B4: 4.48318 | Sterimol/L: 12.1477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 410.272 | Positive charged surface: 127.432 | Negative charged surface: 282.841 | Volume: 188 | |||
| Hydrophobic surface: 55.7865 | Hydrophilic surface: 354.4855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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