 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)C)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)[O-] |
| InChI: | InChI=1/C23H31NO4/c1-14(2)28-19-5-3-18(4-6-19)20(10-21(25)26)24-22(27)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,14-17,20H,7-13H2,1-2H3,(H,24,27)(H,25,26)/p-1/t15-,16+,17-,20-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.8486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.496 g/mol | logS: -5.77189 | SlogP: 3.083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823937 | Sterimol/B1: 3.21312 | Sterimol/B2: 4.45646 | Sterimol/B3: 4.62778 | |||
| Sterimol/B4: 7.25439 | Sterimol/L: 17.2121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.484 | Positive charged surface: 453.336 | Negative charged surface: 216.147 | Volume: 383 | |||
| Hydrophobic surface: 515.859 | Hydrophilic surface: 153.625 | |||||
| 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 | ||||
|
