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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(ccc1)\C=C\C(=O)[O-] |
| InChI: | InChI=1/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/p-2/b5-4+/t10-,11-,12+,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.4051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.268 g/mol | logS: -1.99181 | SlogP: -3.614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0344659 | Sterimol/B1: 2.61036 | Sterimol/B2: 2.89531 | Sterimol/B3: 3.41662 | |||
| Sterimol/B4: 6.94629 | Sterimol/L: 16.7725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.497 | Positive charged surface: 271.577 | Negative charged surface: 275.92 | Volume: 278.25 | |||
| Hydrophobic surface: 239.307 | Hydrophilic surface: 308.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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