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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)/p-1/t6-,9+,10+,11-,12-,13+,16+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.1684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.344 g/mol | logS: -0.46486 | SlogP: -3.4715 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132882 | Sterimol/B1: 2.13158 | Sterimol/B2: 3.44125 | Sterimol/B3: 4.7693 | |||
| Sterimol/B4: 9.48763 | Sterimol/L: 12.9698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.08 | Positive charged surface: 358.765 | Negative charged surface: 210.315 | Volume: 334.5 | |||
| Hydrophobic surface: 289.804 | Hydrophilic surface: 279.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 2 | 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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