 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2=CCC3C4C\C(=C\C(=O)[O-])\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C21H28O4/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12(19(21)25)10-18(23)24/h3,10,14-17,22H,4-9,11H2,1-2H3,(H,23,24)/p-1/b12-10+/t14-,15-,16+,17-,20-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.0403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.443 g/mol | logS: -4.08085 | SlogP: 2.1654 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.145769 | Sterimol/B1: 3.0139 | Sterimol/B2: 3.05156 | Sterimol/B3: 4.65567 | |||
| Sterimol/B4: 6.55949 | Sterimol/L: 16.0294 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.972 | Positive charged surface: 343.899 | Negative charged surface: 200.073 | Volume: 337.25 | |||
| Hydrophobic surface: 333.497 | Hydrophilic surface: 210.475 | |||||
| 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 | ||||
|
