 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CCc2c(cc(N)c3c2C(=O)CC2(C)C3(CCC2C(CCCC(C)C)C)C)C 1(C)C |
| InChI: | InChI=1/C31H47NO3/c1-18(2)10-9-11-19(3)22-14-15-30(7)28-24(32)16-23-21(27(28)25(34)17-31(22,30)8)12-13-26(29(23,5)6)35-20(4)33/h16,18-19,22,26H,9-15,17,32H2,1-8H3/t19-,22+,26+,30+,31-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=240.816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.721 g/mol | logS: -9.51379 | SlogP: 7.14707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100267 | Sterimol/B1: 2.1875 | Sterimol/B2: 4.04971 | Sterimol/B3: 5.45359 | |||
| Sterimol/B4: 9.14429 | Sterimol/L: 18.6965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.175 | Positive charged surface: 530.976 | Negative charged surface: 237.199 | Volume: 502.25 | |||
| Hydrophobic surface: 553.816 | Hydrophilic surface: 214.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.