 |
 |
|
 |
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/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-1/t5-,7+,8+,9+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.0068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.263 g/mol | logS: 0.77267 | SlogP: -5.3639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0999813 | Sterimol/B1: 2.3116 | Sterimol/B2: 2.4033 | Sterimol/B3: 4.29221 | |||
| Sterimol/B4: 7.31952 | Sterimol/L: 15.7237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.721 | Positive charged surface: 290.121 | Negative charged surface: 210.599 | Volume: 255 | |||
| Hydrophobic surface: 214.525 | Hydrophilic surface: 286.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
