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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C3C1C(=CC3OC2=O)COC(=O)C |
| InChI: | InChI=1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11-,12+,13-,14-,15-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=167.13 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.363 g/mol | logS: -0.57757 | SlogP: -2.296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0725349 | Sterimol/B1: 2.66815 | Sterimol/B2: 2.89324 | Sterimol/B3: 4.23591 | |||
| Sterimol/B4: 10.2352 | Sterimol/L: 15.6331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.6 | Positive charged surface: 425.42 | Negative charged surface: 199.18 | Volume: 342.5 | |||
| Hydrophobic surface: 322.113 | Hydrophilic surface: 302.487 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.