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| SMILES: | O(C(C(NC(=O)C)C=O)C(O)C(O)CO)C(C(O)=O)C |
| InChI: | InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8+,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.0349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.272 g/mol | logS: 0.33891 | SlogP: -2.7376 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.133996 | Sterimol/B1: 2.33183 | Sterimol/B2: 2.56783 | Sterimol/B3: 4.67077 | |||
| Sterimol/B4: 8.39098 | Sterimol/L: 13.9118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.025 | Positive charged surface: 314.706 | Negative charged surface: 193.319 | Volume: 254.375 | |||
| Hydrophobic surface: 197.672 | Hydrophilic surface: 310.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
