 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(/C(=C\C#N)/COC(=O)C)C4(CCC3C2(CC1)C) C |
| InChI: | InChI=1/C27H39NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h11,20-25H,5-10,12-13,15-16H2,1-4H3/b19-11+/t20-,21-,22+,23+,24+,25+,26-,27+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=155.369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.612 g/mol | logS: -8.41852 | SlogP: 5.59008 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141227 | Sterimol/B1: 2.13105 | Sterimol/B2: 3.88875 | Sterimol/B3: 4.44206 | |||
| Sterimol/B4: 10.5649 | Sterimol/L: 18.3138 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.769 | Positive charged surface: 458.117 | Negative charged surface: 250.652 | Volume: 445.375 | |||
| Hydrophobic surface: 515.727 | Hydrophilic surface: 193.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.