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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc2CC(CCc12)C(=O)[O-] |
| InChI: | InChI=1/C17H22O9/c18-6-12-13(20)14(21)15(22)17(26-12)25-11-5-9(19)4-8-3-7(16(23)24)1-2-10(8)11/h4-5,7,12-15,17-22H,1-3,6H2,(H,23,24)/p-1/t7-,12+,13+,14-,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.6904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.346 g/mol | logS: -0.8688 | SlogP: -2.57436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0650297 | Sterimol/B1: 2.56339 | Sterimol/B2: 3.45744 | Sterimol/B3: 4.42416 | |||
| Sterimol/B4: 6.92386 | Sterimol/L: 16.4742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.519 | Positive charged surface: 361.943 | Negative charged surface: 207.576 | Volume: 318.75 | |||
| Hydrophobic surface: 288.591 | Hydrophilic surface: 280.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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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