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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0735 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: 0.0718731 | Sterimol/B1: 2.02859 | Sterimol/B2: 3.25607 | Sterimol/B3: 3.54081 | |||
| Sterimol/B4: 7.57153 | Sterimol/L: 16.0653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.146 | Positive charged surface: 298.958 | Negative charged surface: 204.188 | Volume: 253.875 | |||
| Hydrophobic surface: 210.983 | Hydrophilic surface: 292.163 | |||||
| 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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