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| SMILES: | O1c2c(OC1)cc1c(CC(CO)C(C(O)=O)C1c1cc(OC)c(OC)cc1)c2OC |
| InChI: | InChI=1/C22H24O8/c1-26-15-5-4-11(7-16(15)27-2)18-13-8-17-21(30-10-29-17)20(28-3)14(13)6-12(9-23)19(18)22(24)25/h4-5,7-8,12,18-19,23H,6,9-10H2,1-3H3,(H,24,25)/t12-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.426 g/mol | logS: -2.97859 | SlogP: 2.43837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.259942 | Sterimol/B1: 4.33213 | Sterimol/B2: 5.36466 | Sterimol/B3: 5.43473 | |||
| Sterimol/B4: 8.08955 | Sterimol/L: 15.265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.823 | Positive charged surface: 499.343 | Negative charged surface: 131.48 | Volume: 370.75 | |||
| Hydrophobic surface: 440.293 | Hydrophilic surface: 190.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
