 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(c2c(NC1=O)cccc2)C1CCCCC(C2(O)c3c(NC2=O)cccc3)C1=O |
| InChI: | InChI=1/C23H22N2O5/c26-19-15(22(29)13-7-3-5-11-17(13)24-20(22)27)9-1-2-10-16(19)23(30)14-8-4-6-12-18(14)25-21(23)28/h3-8,11-12,15-16,29-30H,1-2,9-10H2,(H,24,27)(H,25,28)/t15-,16-,22-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=161.698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.438 g/mol | logS: -4.85025 | SlogP: 2.6647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186637 | Sterimol/B1: 3.956 | Sterimol/B2: 4.51591 | Sterimol/B3: 4.75949 | |||
| Sterimol/B4: 6.90005 | Sterimol/L: 14.0866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.141 | Positive charged surface: 343.836 | Negative charged surface: 215.305 | Volume: 358.625 | |||
| Hydrophobic surface: 410.567 | Hydrophilic surface: 148.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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: no related molecules available.