 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(NC(=O)C(\N=C/c2cc(OC)c(OCC)cc2)Cc2ccc(OC)cc2)C([O-] )C1n1c2ncnc(N(C)C)c2nc1 |
| InChI: | InChI=1/C32H38N7O7/c1-6-45-23-12-9-20(14-24(23)44-5)15-33-22(13-19-7-10-21(43-4)11-8-19)31(42)37-26-25(16-40)46-32(28(26)41)39-18-36-27-29(38(2)3)34-17-35-30(27)39/h7-12,14-15,17-18,22,25-26,28,32,40H,6,13,16H2,1-5H3,(H,37,42)/q-1/b33-15-/t22-,25+,26+,28-,32+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=171.057 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 632.698 g/mol | logS: -5.81878 | SlogP: 2.30767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102377 | Sterimol/B1: 2.14491 | Sterimol/B2: 4.52545 | Sterimol/B3: 6.01209 | |||
| Sterimol/B4: 13.6412 | Sterimol/L: 23.2542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 963.931 | Positive charged surface: 739.015 | Negative charged surface: 224.916 | Volume: 598.25 | |||
| Hydrophobic surface: 748.849 | Hydrophilic surface: 215.082 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
