 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C1N(C2C(C1)CCCC2)C(=O)C([NH2+]C(CCC)C(=O)[O-])C |
| InChI: | InChI=1/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/p-1/t10-,11-,12+,13-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.0884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.412 g/mol | logS: -2.97997 | SlogP: -2.2335 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129156 | Sterimol/B1: 2.60557 | Sterimol/B2: 4.06802 | Sterimol/B3: 4.84235 | |||
| Sterimol/B4: 6.17897 | Sterimol/L: 15.5148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.128 | Positive charged surface: 366.288 | Negative charged surface: 202.839 | Volume: 328.375 | |||
| Hydrophobic surface: 368.18 | Hydrophilic surface: 200.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
