 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)CC1C1=CC(C)C(=O)NC1=O |
| InChI: | InChI=1/C11H15NO5/c1-5-2-6(11(16)12-10(5)15)8-3-7(14)9(4-13)17-8/h2,5,7-9,13-14H,3-4H2,1H3,(H,12,15,16)/t5-,7+,8-,9+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=44.3928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 241.243 g/mol | logS: -0.98653 | SlogP: -1.284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150133 | Sterimol/B1: 2.2069 | Sterimol/B2: 4.03509 | Sterimol/B3: 4.09173 | |||
| Sterimol/B4: 4.76199 | Sterimol/L: 12.5395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 436 | Positive charged surface: 306.449 | Negative charged surface: 129.55 | Volume: 213 | |||
| Hydrophobic surface: 205.186 | Hydrophilic surface: 230.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
