 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(OC2C([NH3+])C(O)C(OC)C(NC)C2O)C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+3/t6-,7-,8-,9+,10+,11-,12-,13+,14+,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=106.862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.468 g/mol | logS: 0.70961 | SlogP: -4.9335 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12656 | Sterimol/B1: 2.76946 | Sterimol/B2: 2.90565 | Sterimol/B3: 4.54479 | |||
| Sterimol/B4: 7.60234 | Sterimol/L: 14.3683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.582 | Positive charged surface: 526.198 | Negative charged surface: 50.3844 | Volume: 346.75 | |||
| Hydrophobic surface: 352.661 | Hydrophilic surface: 223.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
