 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(O)C)C(=O)NC(CCCC[NH3+])C(=O)[ O-] |
| InChI: | InChI=1/C19H30N4O6/c1-11(24)16(18(27)22-15(19(28)29)4-2-3-9-20)23-17(26)14(21)10-12-5-7-13(25)8-6-12/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,27)(H,23,26)(H,28,29)/p+1/t11-,14+,15+,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.8495 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.479 g/mol | logS: -1.72331 | SlogP: -3.94233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912423 | Sterimol/B1: 2.49214 | Sterimol/B2: 3.18866 | Sterimol/B3: 6.70579 | |||
| Sterimol/B4: 9.11274 | Sterimol/L: 20.5075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.776 | Positive charged surface: 503.127 | Negative charged surface: 217.65 | Volume: 393.25 | |||
| Hydrophobic surface: 375.089 | Hydrophilic surface: 345.687 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
