 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CCC2(C(CCC(=C)C2CCC(C=C)=C)C1(C(=O)[O-])C)C |
| InChI: | InChI=1/C22H32O4/c1-7-14(2)8-10-17-15(3)9-11-18-21(17,5)13-12-19(26-16(4)23)22(18,6)20(24)25/h7,17-19H,1-3,8-13H2,4-6H3,(H,24,25)/p-1/t17-,18+,19-,21-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.3699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.486 g/mol | logS: -6.46939 | SlogP: 3.5792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.20222 | Sterimol/B1: 2.24985 | Sterimol/B2: 3.83294 | Sterimol/B3: 5.26407 | |||
| Sterimol/B4: 8.74026 | Sterimol/L: 14.4956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.679 | Positive charged surface: 348.065 | Negative charged surface: 256.614 | Volume: 379.125 | |||
| Hydrophobic surface: 398.408 | Hydrophilic surface: 206.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
