 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C([O-])C1N1C(=O)C(C(CCC)C)(CC)C(=O)NC1=O |
| InChI: | InChI=1/C17H27N2O8/c1-4-6-8(3)17(5-2)14(24)18-16(26)19(15(17)25)13-12(23)11(22)10(21)9(7-20)27-13/h8-13,20-22H,4-7H2,1-3H3,(H,18,24,26)/q-1/t8-,9-,10-,11+,12-,13-,17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=21.3862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.409 g/mol | logS: -2.71693 | SlogP: -0.8645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0862096 | Sterimol/B1: 2.8729 | Sterimol/B2: 4.11887 | Sterimol/B3: 5.1739 | |||
| Sterimol/B4: 6.53282 | Sterimol/L: 16.497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.746 | Positive charged surface: 384.664 | Negative charged surface: 213.081 | Volume: 348.5 | |||
| Hydrophobic surface: 310.602 | Hydrophilic surface: 287.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
