 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)CCCC(=O)Nc1c2c(ccc1)c(NC(=O)CCCC(O)=O)ccc2 |
| InChI: | InChI=1/C20H22N2O6/c23-17(9-3-11-19(25)26)21-15-7-1-5-13-14(15)6-2-8-16(13)22-18(24)10-4-12-20(27)28/h1-2,5-8H,3-4,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.8133 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.404 g/mol | logS: -3.58984 | SlogP: 3.2266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0261246 | Sterimol/B1: 2.41225 | Sterimol/B2: 2.56266 | Sterimol/B3: 4.17797 | |||
| Sterimol/B4: 7.38465 | Sterimol/L: 24.1495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.042 | Positive charged surface: 425.44 | Negative charged surface: 245.531 | Volume: 352.875 | |||
| Hydrophobic surface: 414.372 | Hydrophilic surface: 267.67 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
