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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC\C(=C\C1C(C)(C)C1C(OC)=O)\C |
| InChI: | InChI=1/C17H26O9/c1-7(5-8-9(15(23)24-4)17(8,2)3)6-25-16-12(20)10(18)11(19)13(26-16)14(21)22/h5,8-13,16,18-20H,6H2,1-4H3,(H,21,22)/p-1/b7-5-/t8-,9-,10+,11+,12-,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.2771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.378 g/mol | logS: -1.37901 | SlogP: -2.048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120658 | Sterimol/B1: 2.23687 | Sterimol/B2: 2.38821 | Sterimol/B3: 6.11015 | |||
| Sterimol/B4: 8.0607 | Sterimol/L: 14.6724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.335 | Positive charged surface: 410.436 | Negative charged surface: 186.899 | Volume: 340.25 | |||
| Hydrophobic surface: 386.807 | Hydrophilic surface: 210.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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