 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)C)C(O)CC(=O)C(=O)[O-])C(NC=O)C(O)C |
| InChI: | InChI=1/C12H20N2O8/c1-5(16)9(13-4-15)11(20)10(14-6(2)17)7(18)3-8(19)12(21)22/h4-5,7,9-11,16,18,20H,3H2,1-2H3,(H,13,15)(H,14,17)(H,21,22)/p-1/t5-,7-,9-,10-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=44.1766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.29 g/mol | logS: -0.02847 | SlogP: -4.5826 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18336 | Sterimol/B1: 3.48612 | Sterimol/B2: 3.93972 | Sterimol/B3: 5.41489 | |||
| Sterimol/B4: 5.5511 | Sterimol/L: 15.2276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.612 | Positive charged surface: 297.677 | Negative charged surface: 218.935 | Volume: 273.875 | |||
| Hydrophobic surface: 216.114 | Hydrophilic surface: 300.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
|
