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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OCC(C)c1ccccc1 |
| InChI: | InChI=1/C15H20O7/c1-8(9-5-3-2-4-6-9)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)/p-1/t8-,10-,11-,12+,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.31 g/mol | logS: -1.5852 | SlogP: -1.6358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805277 | Sterimol/B1: 2.0072 | Sterimol/B2: 3.23052 | Sterimol/B3: 5.36638 | |||
| Sterimol/B4: 6.55458 | Sterimol/L: 15.1932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.714 | Positive charged surface: 320.174 | Negative charged surface: 218.541 | Volume: 280.5 | |||
| Hydrophobic surface: 325.392 | Hydrophilic surface: 213.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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