 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)C)C(O)CC(O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-1/t5-,6+,7-,8+,9-,10+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.5046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.279 g/mol | logS: 0.98671 | SlogP: -5.5721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0746553 | Sterimol/B1: 2.28544 | Sterimol/B2: 2.82192 | Sterimol/B3: 4.24381 | |||
| Sterimol/B4: 7.66143 | Sterimol/L: 16.0354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.306 | Positive charged surface: 322.861 | Negative charged surface: 186.444 | Volume: 262.375 | |||
| Hydrophobic surface: 224.411 | Hydrophilic surface: 284.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
