 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(O)C)C(C)C |
| InChI: | InChI=1/C24H30N2O6/c1-16(2)20(23(29)31-14-18-10-6-4-7-11-18)25-22(28)21(17(3)27)26-24(30)32-15-19-12-8-5-9-13-19/h4-13,16-17,20-21,27H,14-15H2,1-3H3,(H,25,28)(H,26,30)/t17-,20+,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.1768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.512 g/mol | logS: -4.81189 | SlogP: 3.0792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0366865 | Sterimol/B1: 2.63256 | Sterimol/B2: 3.46124 | Sterimol/B3: 4.08226 | |||
| Sterimol/B4: 8.19228 | Sterimol/L: 23.4178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.457 | Positive charged surface: 478.25 | Negative charged surface: 300.207 | Volume: 430.25 | |||
| Hydrophobic surface: 594.582 | Hydrophilic surface: 183.875 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.