 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C(O)C |
| InChI: | InChI=1/C23H27N3O7/c1-16(27)21(26-23(31)33-15-18-10-6-3-7-11-18)22(30)25-12-19(28)24-13-20(29)32-14-17-8-4-2-5-9-17/h2-11,16,21,27H,12-15H2,1H3,(H,24,28)(H,25,30)(H,26,31)/t16-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.4679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.483 g/mol | logS: -4.25371 | SlogP: 1.1708 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.020495 | Sterimol/B1: 2.56986 | Sterimol/B2: 2.82382 | Sterimol/B3: 4.16175 | |||
| Sterimol/B4: 8.54731 | Sterimol/L: 27.1727 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.864 | Positive charged surface: 513.08 | Negative charged surface: 313.783 | Volume: 426.25 | |||
| Hydrophobic surface: 577.126 | Hydrophilic surface: 249.738 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.