 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/p-1/t18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.2161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.423 g/mol | logS: -4.87225 | SlogP: 1.0921 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726938 | Sterimol/B1: 3.10305 | Sterimol/B2: 4.05045 | Sterimol/B3: 4.44808 | |||
| Sterimol/B4: 8.62498 | Sterimol/L: 18.4599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.177 | Positive charged surface: 402.596 | Negative charged surface: 285.78 | Volume: 371.75 | |||
| Hydrophobic surface: 437.326 | Hydrophilic surface: 260.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
