 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCCCCCCC(O)NC(C(OP(O)(O)=O)C)C(=O)[O-] |
| InChI: | InChI=1/C11H24NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8-10,12-13,21H,2-7H2,1H3,(H,14,15)(H2,16,17,18)/p-1/t8-,9+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-92.1313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.345 g/mol | logS: -1.51497 | SlogP: -1.6792 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0378544 | Sterimol/B1: 1.99425 | Sterimol/B2: 2.56851 | Sterimol/B3: 3.56042 | |||
| Sterimol/B4: 6.12534 | Sterimol/L: 20.0604 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.954 | Positive charged surface: 346.68 | Negative charged surface: 241.274 | Volume: 295.625 | |||
| Hydrophobic surface: 291.509 | Hydrophilic surface: 296.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
