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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)=57.8799 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: 0.10357 | Sterimol/B1: 2.02478 | Sterimol/B2: 3.15031 | Sterimol/B3: 3.99589 | |||
| Sterimol/B4: 7.91482 | Sterimol/L: 15.6154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.677 | Positive charged surface: 305.592 | Negative charged surface: 204.084 | Volume: 262.125 | |||
| Hydrophobic surface: 181.761 | Hydrophilic surface: 327.916 | |||||
| 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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