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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1C=C2C(NC(=O)c3c2cc2OCOc2c3O)C(O)C1O |
| InChI: | InChI=1/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16-,17+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=156.436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.399 g/mol | logS: -1.01042 | SlogP: -3.4632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0716607 | Sterimol/B1: 3.47617 | Sterimol/B2: 3.92694 | Sterimol/B3: 5.07605 | |||
| Sterimol/B4: 7.3109 | Sterimol/L: 16.0061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.448 | Positive charged surface: 467.891 | Negative charged surface: 181.557 | Volume: 379 | |||
| Hydrophobic surface: 254.436 | Hydrophilic surface: 395.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.