 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(C([NH+](C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(c ccc2O)C1(O)C |
| InChI: | InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10,12-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p+1/t10-,12+,13+,14-,17-,21+,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.447 g/mol | logS: -2.3809 | SlogP: -2.976 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.206219 | Sterimol/B1: 2.20772 | Sterimol/B2: 3.741 | Sterimol/B3: 7.21174 | |||
| Sterimol/B4: 7.36509 | Sterimol/L: 15.7562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.582 | Positive charged surface: 402.609 | Negative charged surface: 219.974 | Volume: 391.125 | |||
| Hydrophobic surface: 268.728 | Hydrophilic surface: 353.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
