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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)C(OC)=O)C(O)=O |
| InChI: | InChI=1/C17H22O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h3,5-6,9-13,16-21H,2,4H2,1H3,(H,22,23)/t6-,9+,10+,11-,12-,13+,16+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.5416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.352 g/mol | logS: -0.20441 | SlogP: -2.1368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131155 | Sterimol/B1: 2.22029 | Sterimol/B2: 3.45826 | Sterimol/B3: 4.54869 | |||
| Sterimol/B4: 9.57441 | Sterimol/L: 13.4544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.737 | Positive charged surface: 415.472 | Negative charged surface: 157.265 | Volume: 332.375 | |||
| Hydrophobic surface: 278.289 | Hydrophilic surface: 294.448 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
