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| SMILES: | O(CC(O)C(O)C(O)C(O)CO)c1c(O)c(O)c2c(c1O)C(=O)c1c(c(C(=O)[O-] )c(O)cc1C)C2=O |
| InChI: | InChI=1/C22H22O14/c1-5-2-6(24)10(22(34)35)11-9(5)16(29)13-12(17(11)30)18(31)20(33)21(19(13)32)36-4-8(26)15(28)14(27)7(25)3-23/h2,7-8,14-15,23-28,31-33H,3-4H2,1H3,(H,34,35)/p-1/t7-,8+,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.9336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.396 g/mol | logS: -2.17865 | SlogP: -3.22898 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369959 | Sterimol/B1: 2.25698 | Sterimol/B2: 2.71368 | Sterimol/B3: 4.55644 | |||
| Sterimol/B4: 9.34963 | Sterimol/L: 20.888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.077 | Positive charged surface: 423.617 | Negative charged surface: 267.46 | Volume: 401.75 | |||
| Hydrophobic surface: 298.282 | Hydrophilic surface: 392.795 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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