 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC(NC(=O)c1ccccc1)C(=O)[O-])CNC(=O)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C26H25N3O5/c30-23(18-10-4-1-5-11-18)27-17-21(28-24(31)19-12-6-2-7-13-19)16-22(26(33)34)29-25(32)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/p-1/t21-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.0019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.494 g/mol | logS: -5.87001 | SlogP: 1.1536 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0943613 | Sterimol/B1: 3.6755 | Sterimol/B2: 4.11657 | Sterimol/B3: 4.84922 | |||
| Sterimol/B4: 9.62899 | Sterimol/L: 18.0301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.591 | Positive charged surface: 396.035 | Negative charged surface: 306.556 | Volume: 436.25 | |||
| Hydrophobic surface: 541.165 | Hydrophilic surface: 161.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 1 | ||||
|
