 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C(CCC12C)C(C(=O)[O-])C(CC3)C(=O)COCCCC |
| InChI: | InChI=1/C21H34O5/c1-3-4-11-26-12-17(22)15-6-5-13-14(19(15)20(24)25)9-10-21(2)16(13)7-8-18(21)23/h13-16,18-19,23H,3-12H2,1-2H3,(H,24,25)/p-1/t13-,14+,15-,16+,18+,19-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.1331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.49 g/mol | logS: -3.78002 | SlogP: 1.9517 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.073399 | Sterimol/B1: 3.02851 | Sterimol/B2: 3.48811 | Sterimol/B3: 5.48286 | |||
| Sterimol/B4: 5.98693 | Sterimol/L: 19.5115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.279 | Positive charged surface: 458.039 | Negative charged surface: 173.24 | Volume: 369.625 | |||
| Hydrophobic surface: 465.536 | Hydrophilic surface: 165.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
