 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(=O)[O-])c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/p-1/t15-,16+,17+,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=91.7084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.4 g/mol | logS: -4.7812 | SlogP: 2.24047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.074399 | Sterimol/B1: 2.10644 | Sterimol/B2: 3.9945 | Sterimol/B3: 4.45812 | |||
| Sterimol/B4: 5.10511 | Sterimol/L: 17.3113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.45 | Positive charged surface: 344.89 | Negative charged surface: 206.56 | Volume: 318.75 | |||
| Hydrophobic surface: 399.476 | Hydrophilic surface: 151.974 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
