 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH2+]C(C)c2ccccc2)C1=O |
| InChI: | InChI=1/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18-19,21,24H,7-8,11,13-14H2,1-3H3/p+1/t15-,16-,18+,19+,21+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.9862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.514 g/mol | logS: -5.04098 | SlogP: 3.7207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0768532 | Sterimol/B1: 2.2621 | Sterimol/B2: 3.16049 | Sterimol/B3: 4.83698 | |||
| Sterimol/B4: 7.4462 | Sterimol/L: 17.9876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.345 | Positive charged surface: 443.745 | Negative charged surface: 183.6 | Volume: 378.375 | |||
| Hydrophobic surface: 522.237 | Hydrophilic surface: 105.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
