 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1ccc(NC(=O)CCC(CC)C(=O)[O-])cc1 |
| InChI: | InChI=1/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/p-2/t9-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.7697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.276 g/mol | logS: -2.75571 | SlogP: -0.4551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.027163 | Sterimol/B1: 2.53159 | Sterimol/B2: 2.74093 | Sterimol/B3: 4.08496 | |||
| Sterimol/B4: 5.16938 | Sterimol/L: 17.1941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.976 | Positive charged surface: 262.085 | Negative charged surface: 251.891 | Volume: 256.375 | |||
| Hydrophobic surface: 283.335 | Hydrophilic surface: 230.641 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
