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| SMILES: | O1C(CC2(C3C(CCC2(O)C1=O)C(O)CC(O)C3O)C)c1ccoc1 |
| InChI: | InChI=1/C18H24O7/c1-17-7-13(9-3-5-24-8-9)25-16(22)18(17,23)4-2-10-11(19)6-12(20)15(21)14(10)17/h3,5,8,10-15,19-21,23H,2,4,6-7H2,1H3/t10-,11+,12-,13-,14-,15-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=123.515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.383 g/mol | logS: -2.23946 | SlogP: 0.6131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.416126 | Sterimol/B1: 2.10272 | Sterimol/B2: 4.37419 | Sterimol/B3: 6.87122 | |||
| Sterimol/B4: 6.88939 | Sterimol/L: 12.0617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.871 | Positive charged surface: 309.055 | Negative charged surface: 210.816 | Volume: 313.125 | |||
| Hydrophobic surface: 291.139 | Hydrophilic surface: 228.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.