 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C[NH3+])Cc1ccccc1)C)C)C(=O )NC(C(=O)N)C |
| InChI: | InChI=1/C23H35N7O7/c1-12(19(25)33)26-23(37)17(11-31)30-21(35)14(3)27-20(34)13(2)28-22(36)16(29-18(32)10-24)9-15-7-5-4-6-8-15/h4-8,12-14,16-17,31H,9-11,24H2,1-3H3,(H2,25,33)(H,26,37)(H,27,34)(H,28,36)(H,29,32)(H,30,35)/p+1/t12-,13-,14-,16-,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.8735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.583 g/mol | logS: -3.00738 | SlogP: -4.56773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0431486 | Sterimol/B1: 3.74383 | Sterimol/B2: 4.88008 | Sterimol/B3: 5.33139 | |||
| Sterimol/B4: 6.87757 | Sterimol/L: 23.8184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 886.038 | Positive charged surface: 600.554 | Negative charged surface: 285.484 | Volume: 494.25 | |||
| Hydrophobic surface: 464.112 | Hydrophilic surface: 421.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
