 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(=O)NC(CC(C)C)C(=O)[O-])c1ccc(cc1)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C24H33NO4/c1-15(2)7-21(23(27)28)25-22(26)14-29-20-5-3-19(4-6-20)24-11-16-8-17(12-24)10-18(9-16)13-24/h3-6,15-18,21H,7-14H2,1-2H3,(H,25,26)(H,27,28)/p-1/t16-,17+,18-,21-,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.7027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.523 g/mol | logS: -8.22832 | SlogP: 2.814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471654 | Sterimol/B1: 2.69401 | Sterimol/B2: 2.86463 | Sterimol/B3: 5.00292 | |||
| Sterimol/B4: 7.00345 | Sterimol/L: 19.2768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.634 | Positive charged surface: 480.325 | Negative charged surface: 214.309 | Volume: 402 | |||
| Hydrophobic surface: 535.504 | Hydrophilic surface: 159.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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 | ||||
|
