 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O )C([NH3+])CC1N |
| InChI: | InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+3/t4-,5+,6-,7-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=131.619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.527 g/mol | logS: 2.15466 | SlogP: -9.4418 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129807 | Sterimol/B1: 2.69077 | Sterimol/B2: 3.04476 | Sterimol/B3: 5.20834 | |||
| Sterimol/B4: 8.7293 | Sterimol/L: 15.8199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.454 | Positive charged surface: 558.195 | Negative charged surface: 102.259 | Volume: 422 | |||
| Hydrophobic surface: 297.973 | Hydrophilic surface: 362.481 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 15 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
