 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCC(=O)NCC(=O)[O-])(C)C |
| InChI: | InChI=1/C16H24N2O9/c1-15(2)24-9-10(25-15)12-14(27-16(3,4)26-12)23-11(9)13(22)18-5-7(19)17-6-8(20)21/h9-12,14H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/p-1/t9-,10-,11-,12-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.972 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.365 g/mol | logS: -2.65318 | SlogP: -2.6348 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0681737 | Sterimol/B1: 2.11244 | Sterimol/B2: 3.1526 | Sterimol/B3: 5.24471 | |||
| Sterimol/B4: 7.68104 | Sterimol/L: 19.3112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.607 | Positive charged surface: 405.783 | Negative charged surface: 239.825 | Volume: 334.375 | |||
| Hydrophobic surface: 326.756 | Hydrophilic surface: 318.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
