 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2C(C3CCC(C(=O)C)C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C23H36O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)20(17)12-21(23(18,19)4)27-14(2)25/h15-21,26H,5-12H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=192.383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.537 g/mol | logS: -4.85046 | SlogP: 4.1368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.361508 | Sterimol/B1: 2.1908 | Sterimol/B2: 4.87347 | Sterimol/B3: 6.78175 | |||
| Sterimol/B4: 7.76649 | Sterimol/L: 13.367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.877 | Positive charged surface: 401.849 | Negative charged surface: 174.027 | Volume: 373.875 | |||
| Hydrophobic surface: 450.978 | Hydrophilic surface: 124.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.