 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CCN(C(=O)C(NC(OC(C)(C)C)=O)C(C)C)C1C(O)CC(=O)[O-] |
| InChI: | InChI=1/C19H32N2O8/c1-10(2)15(20-18(27)29-19(4,5)6)17(26)21-8-7-13(28-11(3)22)16(21)12(23)9-14(24)25/h10,12-13,15-16,23H,7-9H2,1-6H3,(H,20,27)(H,24,25)/p-1/t12-,13-,15-,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.8786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.463 g/mol | logS: -2.3207 | SlogP: -0.4308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205257 | Sterimol/B1: 2.47025 | Sterimol/B2: 3.41455 | Sterimol/B3: 7.05442 | |||
| Sterimol/B4: 8.83336 | Sterimol/L: 15.6925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.007 | Positive charged surface: 435.956 | Negative charged surface: 261.05 | Volume: 396.125 | |||
| Hydrophobic surface: 423.07 | Hydrophilic surface: 273.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
