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| SMILES: | OC(C(NC(=O)C)C(O)C(O)C(=O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C11H19NO10/c1-3(14)12-5(7(17)6(16)4(15)2-13)8(18)9(19)10(20)11(21)22/h4-9,13,15-19H,2H2,1H3,(H,12,14)(H,21,22)/p-1/t4-,5-,6-,7-,8+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.5591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.262 g/mol | logS: 0.85713 | SlogP: -6.3931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113368 | Sterimol/B1: 2.36233 | Sterimol/B2: 2.99471 | Sterimol/B3: 4.00924 | |||
| Sterimol/B4: 7.79668 | Sterimol/L: 15.5807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.369 | Positive charged surface: 298.979 | Negative charged surface: 208.39 | Volume: 262.875 | |||
| Hydrophobic surface: 183.587 | Hydrophilic surface: 323.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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