 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(C(C[NH2+]CCCOC)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3/p+1/t12-,14+,15-,16-,17-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.0704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.468 g/mol | logS: -1.94562 | SlogP: 0.8713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815089 | Sterimol/B1: 2.26798 | Sterimol/B2: 2.87685 | Sterimol/B3: 4.45695 | |||
| Sterimol/B4: 7.76155 | Sterimol/L: 18.5582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.453 | Positive charged surface: 479.949 | Negative charged surface: 115.504 | Volume: 347.125 | |||
| Hydrophobic surface: 449.781 | Hydrophilic surface: 145.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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 | ||||
|
