 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)[ O-])C)C)C(C)C |
| InChI: | InChI=1/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)/p-1/t12-,13-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.4541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.482 g/mol | logS: -4.30021 | SlogP: -0.7864 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0330859 | Sterimol/B1: 1.969 | Sterimol/B2: 3.44767 | Sterimol/B3: 5.53516 | |||
| Sterimol/B4: 7.29254 | Sterimol/L: 26.2212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.44 | Positive charged surface: 435.679 | Negative charged surface: 364.761 | Volume: 434.625 | |||
| Hydrophobic surface: 422.339 | Hydrophilic surface: 378.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
