 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2C(C3CCC(C(=O)[O-])C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C20H32O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)17(22)10-16(13)19/h11-17,21-22H,3-10H2,1-2H3,(H,23,24)/p-1/t11-,12+,13-,14+,15+,16-,17-,19+,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=98.69 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.464 g/mol | logS: -4.14997 | SlogP: 1.7269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164727 | Sterimol/B1: 2.56638 | Sterimol/B2: 2.92089 | Sterimol/B3: 5.15489 | |||
| Sterimol/B4: 6.20681 | Sterimol/L: 15.2461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.25 | Positive charged surface: 358.977 | Negative charged surface: 164.272 | Volume: 335.625 | |||
| Hydrophobic surface: 345.692 | Hydrophilic surface: 177.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
