 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N)C1CCCc2c1[nH]c1c2cccc1C(=O)[O-] |
| InChI: | InChI=1/C14H14N2O3/c15-13(17)9-5-1-3-7-8-4-2-6-10(14(18)19)12(8)16-11(7)9/h2,4,6,9,16H,1,3,5H2,(H2,15,17)(H,18,19)/p-1/t9-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=33.3219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 257.269 g/mol | logS: -3.14656 | SlogP: 0.43657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545344 | Sterimol/B1: 3.0198 | Sterimol/B2: 3.20797 | Sterimol/B3: 3.27153 | |||
| Sterimol/B4: 6.76795 | Sterimol/L: 11.9531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.349 | Positive charged surface: 264.449 | Negative charged surface: 179.155 | Volume: 235.125 | |||
| Hydrophobic surface: 262.745 | Hydrophilic surface: 185.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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 | ||||
|
