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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(C(O)Cc2cc1)c1ccc(O)cc1 |
| InChI: | InChI=1/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,16,18,20-26,28-30H,7,10H2/b15-9-/t16-,18+,20-,21-,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=194.621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.435 g/mol | logS: -3.04616 | SlogP: -0.52313 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0880642 | Sterimol/B1: 3.91365 | Sterimol/B2: 4.85441 | Sterimol/B3: 5.08989 | |||
| Sterimol/B4: 5.22551 | Sterimol/L: 18.2955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.658 | Positive charged surface: 459.38 | Negative charged surface: 236.278 | Volume: 397.375 | |||
| Hydrophobic surface: 389.116 | Hydrophilic surface: 306.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.