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| SMILES: | O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1ccccc1 |
| InChI: | InChI=1/C18H26O10/c1-8-11(20)13(22)15(24)17(25-8)28-16-14(23)12(21)10(7-19)27-18(16)26-9-5-3-2-4-6-9/h2-6,8,10-24H,7H2,1H3/t8-,10+,11+,12-,13+,14-,15-,16+,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=152.329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.396 g/mol | logS: -1.03429 | SlogP: -2.2829 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17025 | Sterimol/B1: 2.07191 | Sterimol/B2: 5.70219 | Sterimol/B3: 6.39359 | |||
| Sterimol/B4: 7.23126 | Sterimol/L: 14.3039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.867 | Positive charged surface: 424.506 | Negative charged surface: 185.36 | Volume: 354.25 | |||
| Hydrophobic surface: 346.289 | Hydrophilic surface: 263.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.