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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1c(OC)cc(cc1OC)\C=C\C(=O)[O-] |
| InChI: | InChI=1/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.345 g/mol | logS: -1.63374 | SlogP: -2.3544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140064 | Sterimol/B1: 2.15096 | Sterimol/B2: 2.15121 | Sterimol/B3: 6.51129 | |||
| Sterimol/B4: 9.37293 | Sterimol/L: 16.1049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.584 | Positive charged surface: 408.454 | Negative charged surface: 199.129 | Volume: 334.625 | |||
| Hydrophobic surface: 352.865 | Hydrophilic surface: 254.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 2 | 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: 1 | ||||
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