 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)CCC(=O)[O-] |
| InChI: | InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17-,18+,20-,21+,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.4981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.47 g/mol | logS: -4.27943 | SlogP: 2.5555 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.215694 | Sterimol/B1: 4.13809 | Sterimol/B2: 4.18648 | Sterimol/B3: 4.45169 | |||
| Sterimol/B4: 5.85372 | Sterimol/L: 15.1616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.871 | Positive charged surface: 349.82 | Negative charged surface: 206.051 | Volume: 354.375 | |||
| Hydrophobic surface: 358.84 | Hydrophilic surface: 197.031 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
