 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(CCC(C(C)=C)C1CC1C(=O)C(CC=C(C)C)(C)C(=O)C(C(=O)C(C)C)C1= O)C |
| InChI: | InChI=1/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-20,31H,3,10-13H2,1-2,4-8H3/t17-,18+,19-,20-,25-,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=98.1801 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.585 g/mol | logS: -4.7779 | SlogP: 4.2708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165918 | Sterimol/B1: 2.72938 | Sterimol/B2: 4.43418 | Sterimol/B3: 4.84894 | |||
| Sterimol/B4: 10.7558 | Sterimol/L: 14.8519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.836 | Positive charged surface: 448.69 | Negative charged surface: 235.146 | Volume: 445 | |||
| Hydrophobic surface: 486.222 | Hydrophilic surface: 197.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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
