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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1(C)C(CC2=O)C)C(OC)=O |
| InChI: | InChI=1/C18H26O10/c1-7-4-9(20)11-8(15(24)25-3)6-26-17(18(7,11)2)28-16-14(23)13(22)12(21)10(5-19)27-16/h6-7,10-14,16-17,19,21-23H,4-5H2,1-3H3/t7-,10+,11-,12-,13-,14-,16-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=150.899 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.396 g/mol | logS: -0.94967 | SlogP: -1.5525 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0794037 | Sterimol/B1: 2.33315 | Sterimol/B2: 2.54539 | Sterimol/B3: 4.99545 | |||
| Sterimol/B4: 8.79021 | Sterimol/L: 16.0811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.521 | Positive charged surface: 452.168 | Negative charged surface: 147.354 | Volume: 348.625 | |||
| Hydrophobic surface: 353.645 | Hydrophilic surface: 245.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.