 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C(CCC12C)C1(C\C(=C(/O)\N)\C(=O)CC1CC3)C |
| InChI: | InChI=1/C20H31NO3/c1-19-8-7-15-12(14(19)5-6-17(19)23)4-3-11-9-16(22)13(18(21)24)10-20(11,15)2/h11-12,14-15,17,23-24H,3-10,21H2,1-2H3/b18-13-/t11-,12+,14-,15-,17-,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=134.983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.472 g/mol | logS: -4.28165 | SlogP: 3.2973 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138344 | Sterimol/B1: 2.49813 | Sterimol/B2: 4.391 | Sterimol/B3: 4.85141 | |||
| Sterimol/B4: 5.39822 | Sterimol/L: 15.4791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.923 | Positive charged surface: 403.294 | Negative charged surface: 129.629 | Volume: 330.75 | |||
| Hydrophobic surface: 337.215 | Hydrophilic surface: 195.708 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
