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| SMILES: | OC(C(NC(=O)C)C(O)CC(=O)C(=O)[O-])C(NC(=O)C)C(O)C |
| InChI: | InChI=1/C13H22N2O8/c1-5(16)10(14-6(2)17)12(21)11(15-7(3)18)8(19)4-9(20)13(22)23/h5,8,10-12,16,19,21H,4H2,1-3H3,(H,14,17)(H,15,18)(H,22,23)/p-1/t5-,8-,10+,11+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.6149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.317 g/mol | logS: -0.13955 | SlogP: -4.1925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190063 | Sterimol/B1: 3.22687 | Sterimol/B2: 3.23313 | Sterimol/B3: 5.25759 | |||
| Sterimol/B4: 6.71496 | Sterimol/L: 14.9917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.697 | Positive charged surface: 318.236 | Negative charged surface: 222.461 | Volume: 294.25 | |||
| Hydrophobic surface: 267.956 | Hydrophilic surface: 272.741 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 0 | ||||
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