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| SMILES: | O1C(C2OC(OCC2OC1C)C)C(C=1C(=O)CC(CC=1O)(C)C)C=1C(=O)CC(CC=1O )(C)C |
| InChI: | InChI=1/C25H36O8/c1-12-30-11-18-22(32-12)23(33-13(2)31-18)21(19-14(26)7-24(3,4)8-15(19)27)20-16(28)9-25(5,6)10-17(20)29/h12-13,18,21-23,26,28H,7-11H2,1-6H3/t12-,13+,18-,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=166.429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.555 g/mol | logS: -3.9626 | SlogP: 3.8964 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.40154 | Sterimol/B1: 2.21242 | Sterimol/B2: 6.37603 | Sterimol/B3: 6.63519 | |||
| Sterimol/B4: 9.06906 | Sterimol/L: 12.5811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.302 | Positive charged surface: 494.851 | Negative charged surface: 163.451 | Volume: 435.5 | |||
| Hydrophobic surface: 462.687 | Hydrophilic surface: 195.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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