 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)C[NH+](CC)CC)(CCCC3(C )C)C1=O |
| InChI: | InChI=1/C28H42N2O5/c1-9-30(10-2)15-19(31)29-21-18-14-17(16(3)4)22(33-7)23(34-8)20(18)28-13-11-12-27(5,6)25(28)24(21)35-26(28)32/h14,16,21,24-25H,9-13,15H2,1-8H3,(H,29,31)/p+1/t21-,24+,25-,28-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=129.994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.661 g/mol | logS: -6.53019 | SlogP: 3.0078 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120384 | Sterimol/B1: 2.97859 | Sterimol/B2: 5.51004 | Sterimol/B3: 5.61488 | |||
| Sterimol/B4: 9.05241 | Sterimol/L: 16.4546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.179 | Positive charged surface: 595.709 | Negative charged surface: 182.47 | Volume: 501.625 | |||
| Hydrophobic surface: 584.918 | Hydrophilic surface: 193.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
