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| SMILES: | OC(C(NC(=O)C)CCC(=O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C11H19NO8/c1-5(14)12-6(2-3-7(15)11(19)20)9(17)10(18)8(16)4-13/h6,8-10,13,16-18H,2-4H2,1H3,(H,12,14)(H,19,20)/p-1/t6-,8-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.0491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.264 g/mol | logS: 0.36836 | SlogP: -4.3347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0763552 | Sterimol/B1: 2.35652 | Sterimol/B2: 2.54561 | Sterimol/B3: 4.07816 | |||
| Sterimol/B4: 7.84441 | Sterimol/L: 16.1951 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.221 | Positive charged surface: 304.983 | Negative charged surface: 201.238 | Volume: 250.875 | |||
| Hydrophobic surface: 216.362 | Hydrophilic surface: 289.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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