 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NNC(=O)CCC(CCC)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C15H20N2O4/c1-2-6-12(15(20)21)9-10-13(18)16-17-14(19)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=46.7322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.327 g/mol | logS: -3.26961 | SlogP: 0.394 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0206986 | Sterimol/B1: 2.38115 | Sterimol/B2: 3.27408 | Sterimol/B3: 4.51066 | |||
| Sterimol/B4: 5.15255 | Sterimol/L: 19.7674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.323 | Positive charged surface: 331.16 | Negative charged surface: 241.163 | Volume: 282.125 | |||
| Hydrophobic surface: 376.933 | Hydrophilic surface: 195.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
