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| SMILES: | O1C(C)C(\N=C/2\CC(CO)C(=O)C(O)C\2O)C(O)C(O)C1O |
| InChI: | InChI=1/C13H21NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h4-5,7,9-13,15,17-21H,2-3H2,1H3/b14-6-/t4-,5+,7+,9-,10-,11-,12+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=139.035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.31 g/mol | logS: 0.58057 | SlogP: -3.442 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800895 | Sterimol/B1: 2.28839 | Sterimol/B2: 3.01528 | Sterimol/B3: 3.6861 | |||
| Sterimol/B4: 7.21535 | Sterimol/L: 15.2515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.443 | Positive charged surface: 386.049 | Negative charged surface: 121.393 | Volume: 272.875 | |||
| Hydrophobic surface: 210.347 | Hydrophilic surface: 297.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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