 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C15H19N3O6/c1-10(14(21)22)18-13(20)8-16-12(19)7-17-15(23)24-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,23)(H,18,20)(H,21,22)/p-1/t10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.0465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.324 g/mol | logS: -2.53647 | SlogP: -1.45 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.02864 | Sterimol/B1: 2.92315 | Sterimol/B2: 3.77645 | Sterimol/B3: 4.61246 | |||
| Sterimol/B4: 4.90432 | Sterimol/L: 21.4458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.369 | Positive charged surface: 374.254 | Negative charged surface: 255.115 | Volume: 304.625 | |||
| Hydrophobic surface: 356.242 | Hydrophilic surface: 273.127 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
