 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCNCCCO)C2=O |
| InChI: | InChI=1/C26H33N3O9/c1-25(37)12-6-4-7-15(31)16(12)20(32)17-13(25)10-14-19(29(2)3)21(33)18(23(35)26(14,38)22(17)34)24(36)28-11-27-8-5-9-30/h4,6-7,13-14,17,19,27,30-31,33,37-38H,5,8-11H2,1-3H3,(H,28,36)/p+1/t13-,14-,17+,19-,25+,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.6641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.57 g/mol | logS: -2.15089 | SlogP: -2.3864 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.143412 | Sterimol/B1: 4.40395 | Sterimol/B2: 4.67706 | Sterimol/B3: 6.17121 | |||
| Sterimol/B4: 6.98916 | Sterimol/L: 18.3822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.404 | Positive charged surface: 546.348 | Negative charged surface: 239.056 | Volume: 480.875 | |||
| Hydrophobic surface: 437.692 | Hydrophilic surface: 347.712 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
