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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1c(O)c(O)c2c(c1O)C(=O)c1c(cc(O)c(C(=O )[O-])c1C)C2=O |
| InChI: | InChI=1/C22H20O14/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22/h2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,13+,17+,19+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.38 g/mol | logS: -2.5534 | SlogP: -2.86498 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0308788 | Sterimol/B1: 2.04169 | Sterimol/B2: 3.00554 | Sterimol/B3: 3.81181 | |||
| Sterimol/B4: 7.58943 | Sterimol/L: 18.7913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.771 | Positive charged surface: 383.379 | Negative charged surface: 265.393 | Volume: 391.25 | |||
| Hydrophobic surface: 286.525 | Hydrophilic surface: 362.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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