 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CCC(O)=O)CCC(OCC)=O)CC |
| InChI: | InChI=1/C22H30N2O9/c1-3-31-19(27)13-11-17(21(29)32-4-2)23-20(28)16(10-12-18(25)26)24-22(30)33-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3,(H,23,28)(H,24,30)(H,25,26)/t16-,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.9411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.487 g/mol | logS: -3.41438 | SlogP: 1.8038 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0480236 | Sterimol/B1: 2.56247 | Sterimol/B2: 2.81636 | Sterimol/B3: 5.17585 | |||
| Sterimol/B4: 12.7532 | Sterimol/L: 20.9827 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.111 | Positive charged surface: 551.729 | Negative charged surface: 289.382 | Volume: 434.25 | |||
| Hydrophobic surface: 540.551 | Hydrophilic surface: 300.56 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
