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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1OC(=O)C=1C2C(C(CC2)C)C(OC=1)O |
| InChI: | InChI=1/C16H23O9/c1-6-2-3-7-8(5-23-15(22)10(6)7)14(21)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-19,22H,2-4H2,1H3/q-1/t6-,7-,9+,10+,11+,12-,13+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.6193 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.351 g/mol | logS: -1.29141 | SlogP: -1.3375 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134367 | Sterimol/B1: 2.59743 | Sterimol/B2: 4.59045 | Sterimol/B3: 5.50566 | |||
| Sterimol/B4: 6.74493 | Sterimol/L: 15.3684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.096 | Positive charged surface: 370.757 | Negative charged surface: 196.34 | Volume: 310.75 | |||
| Hydrophobic surface: 318.64 | Hydrophilic surface: 248.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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