 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)[O-])C |
| InChI: | InChI=1/C16H28N2O5/c1-10(18-15(22)23-16(2,3)4)13(19)17-9-11-5-7-12(8-6-11)14(20)21/h10-12H,5-9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/p-1/t10-,11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=15.8133 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.401 g/mol | logS: -2.36636 | SlogP: 0.5721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362563 | Sterimol/B1: 2.18472 | Sterimol/B2: 2.93918 | Sterimol/B3: 4.17889 | |||
| Sterimol/B4: 5.8887 | Sterimol/L: 19.4419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.12 | Positive charged surface: 423.74 | Negative charged surface: 192.38 | Volume: 324.5 | |||
| Hydrophobic surface: 385.861 | Hydrophilic surface: 230.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
