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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1CC)c1cc2OCOc2cc1 |
| InChI: | InChI=1/C24H24O10/c1-2-11-5-13-17(7-16(11)33-24-23(29)22(28)21(27)19(8-25)34-24)30-9-14(20(13)26)12-3-4-15-18(6-12)32-10-31-15/h3-7,9,19,21-25,27-29H,2,8,10H2,1H3/t19-,21+,22+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=152.596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.446 g/mol | logS: -4.3025 | SlogP: 0.77257 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0693043 | Sterimol/B1: 2.24278 | Sterimol/B2: 3.89371 | Sterimol/B3: 4.38163 | |||
| Sterimol/B4: 9.27013 | Sterimol/L: 20.4592 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.248 | Positive charged surface: 480.78 | Negative charged surface: 228.468 | Volume: 410.125 | |||
| Hydrophobic surface: 434.097 | Hydrophilic surface: 275.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.