 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1ccc(NC(=O)CC(C(CCC(C)C)C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C18H25NO5/c1-11(2)4-9-15(18(23)24)12(3)10-16(20)19-14-7-5-13(6-8-14)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/p-2/t12-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.4323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.384 g/mol | logS: -4.81659 | SlogP: 0.8171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0365398 | Sterimol/B1: 2.17098 | Sterimol/B2: 2.80692 | Sterimol/B3: 4.40166 | |||
| Sterimol/B4: 7.58127 | Sterimol/L: 19.139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.272 | Positive charged surface: 341.372 | Negative charged surface: 272.901 | Volume: 326.75 | |||
| Hydrophobic surface: 361.38 | Hydrophilic surface: 252.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
