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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(ccc1)CCC(=O)[O-] |
| InChI: | InChI=1/C15H18O9/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/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/p-2/t10-,11-,12+,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.284 g/mol | logS: -1.42938 | SlogP: -3.69463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540719 | Sterimol/B1: 2.10359 | Sterimol/B2: 2.68615 | Sterimol/B3: 4.85763 | |||
| Sterimol/B4: 6.89623 | Sterimol/L: 16.4082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.374 | Positive charged surface: 290.483 | Negative charged surface: 259.891 | Volume: 287.375 | |||
| Hydrophobic surface: 254.586 | Hydrophilic surface: 295.788 | |||||
| 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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