 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)/C(=C(\O )/NCNC1CC(N(O)C(C1)(C)C)(C)C)/C2=O |
| InChI: | InChI=1/C32H44N4O9/c1-29(2)12-15(13-30(3,4)36(29)45)33-14-34-28(42)22-25(39)23(35(6)7)18-11-17-21(26(40)32(18,44)27(22)41)24(38)20-16(31(17,5)43)9-8-10-19(20)37/h8-10,15,17-18,21,23,33-34,37,42-45H,11-14H2,1-7H3/b28-22-/t17-,18-,21-,23-,31+,32-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=188.06 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 628.723 g/mol | logS: -3.58928 | SlogP: 1.0591 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.133804 | Sterimol/B1: 4.41011 | Sterimol/B2: 5.40801 | Sterimol/B3: 6.64629 | |||
| Sterimol/B4: 8.19491 | Sterimol/L: 19.1974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 870.974 | Positive charged surface: 616.568 | Negative charged surface: 254.406 | Volume: 575.375 | |||
| Hydrophobic surface: 531.543 | Hydrophilic surface: 339.431 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
