 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(COCC(C(O)C(O)C(=O)NCCC)C(O)CO)C(C)C(C)C(C)C1CO |
| InChI: | InChI=1/C20H39NO8/c1-5-6-21-20(27)19(26)18(25)14(15(24)7-22)9-28-10-17-13(4)11(2)12(3)16(8-23)29-17/h11-19,22-26H,5-10H2,1-4H3,(H,21,27)/t11-,12+,13-,14+,15-,16+,17-,18-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=148.315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.531 g/mol | logS: -1.31391 | SlogP: -1.1116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0893763 | Sterimol/B1: 3.06922 | Sterimol/B2: 4.28196 | Sterimol/B3: 4.36221 | |||
| Sterimol/B4: 7.54366 | Sterimol/L: 19.5655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.079 | Positive charged surface: 539.541 | Negative charged surface: 184.539 | Volume: 407.625 | |||
| Hydrophobic surface: 419.161 | Hydrophilic surface: 304.918 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.