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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=142.092 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: 0.19321 | Sterimol/B1: 2.4426 | Sterimol/B2: 5.39766 | Sterimol/B3: 6.85422 | |||
| Sterimol/B4: 7.88286 | Sterimol/L: 15.5767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.185 | Positive charged surface: 519.637 | Negative charged surface: 121.548 | Volume: 370.625 | |||
| Hydrophobic surface: 457.8 | Hydrophilic surface: 183.385 | |||||
| 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
