 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)C[NH3+] |
| InChI: | InChI=1/C20H27N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,23-27,29H,1-2,5,10-11,21H2,(H,22,28)/p+1/t12-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=5.92731 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.459 g/mol | logS: -1.56852 | SlogP: 0.3958 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0288014 | Sterimol/B1: 3.0648 | Sterimol/B2: 3.41267 | Sterimol/B3: 3.80612 | |||
| Sterimol/B4: 9.09857 | Sterimol/L: 20.0886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.699 | Positive charged surface: 487.859 | Negative charged surface: 206.839 | Volume: 381.625 | |||
| Hydrophobic surface: 424.059 | Hydrophilic surface: 270.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
