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| SMILES: | O(C)c1cc(ccc1O)C1c2cc(O)c(OC)cc2CC(C(O)=O)C1CO |
| InChI: | InChI=1/C20H22O7/c1-26-17-6-10(3-4-15(17)22)19-12-8-16(23)18(27-2)7-11(12)5-13(20(24)25)14(19)9-21/h3-4,6-8,13-14,19,21-23H,5,9H2,1-2H3,(H,24,25)/t13-,14+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.389 g/mol | logS: -2.24921 | SlogP: 2.11227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205847 | Sterimol/B1: 3.1334 | Sterimol/B2: 3.57914 | Sterimol/B3: 5.8053 | |||
| Sterimol/B4: 8.14595 | Sterimol/L: 15.7541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.883 | Positive charged surface: 436.7 | Negative charged surface: 159.184 | Volume: 336.625 | |||
| Hydrophobic surface: 359.509 | Hydrophilic surface: 236.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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
