 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(CC3C(C1=O)=C(O)c1c(C3)c(N(C)C)ccc1O)C(N(C)C)C(=O)/C(=C (\O)/N)/C2=O |
| InChI: | InChI=1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,32-33H,7-8,24H2,1-4H3/b22-16-/t9-,11-,17+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=239.822 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.483 g/mol | logS: -2.25573 | SlogP: 0.02997 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0787867 | Sterimol/B1: 2.21426 | Sterimol/B2: 3.46187 | Sterimol/B3: 5.62027 | |||
| Sterimol/B4: 7.42459 | Sterimol/L: 16.6213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.64 | Positive charged surface: 532.317 | Negative charged surface: 125.323 | Volume: 401.5 | |||
| Hydrophobic surface: 406.196 | Hydrophilic surface: 251.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 0 | ||||
|
