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| SMILES: | O(C)C1C2Cc3c(C(=O)C2(O)C(=O)C(C(=O)C)C1=O)c(O)c1c(cc(O)cc1O) c3 |
| InChI: | InChI=1/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,13,18,23-25,29H,5H2,1-2H3/t11-,13+,18-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=117.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.366 g/mol | logS: -3.58885 | SlogP: 0.41467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160694 | Sterimol/B1: 2.23269 | Sterimol/B2: 2.29944 | Sterimol/B3: 5.91968 | |||
| Sterimol/B4: 6.91101 | Sterimol/L: 15.282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.559 | Positive charged surface: 373.361 | Negative charged surface: 213.944 | Volume: 346.625 | |||
| Hydrophobic surface: 351.34 | Hydrophilic surface: 246.219 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
