 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCCCCC1C[NH+](C)C |
| InChI: | InChI=1/C24H31NO3/c1-25(2)18-19-12-6-3-11-17-22(19)28-23(26)24(27,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,19,22,27H,3,6,11-12,17-18H2,1-2H3/p+1/t19-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.524 g/mol | logS: -5.06639 | SlogP: 2.8706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234531 | Sterimol/B1: 2.14122 | Sterimol/B2: 2.48833 | Sterimol/B3: 7.76501 | |||
| Sterimol/B4: 8.95997 | Sterimol/L: 15.3274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.462 | Positive charged surface: 484.287 | Negative charged surface: 183.175 | Volume: 405.75 | |||
| Hydrophobic surface: 577.765 | Hydrophilic surface: 89.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
