 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)CCC(=O)[O-])C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C |
| InChI: | InChI=1/C23H36O4/c1-22-13-4-3-5-15(22)6-7-16-17-8-9-19(23(17,2)14-12-18(16)22)27-21(26)11-10-20(24)25/h15-19H,3-14H2,1-2H3,(H,24,25)/p-1/t15-,16+,17+,18-,19-,22-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.4178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.529 g/mol | logS: -7.25482 | SlogP: 3.8611 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0973989 | Sterimol/B1: 2.45864 | Sterimol/B2: 3.40006 | Sterimol/B3: 4.74589 | |||
| Sterimol/B4: 6.23381 | Sterimol/L: 19.2864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.169 | Positive charged surface: 448.883 | Negative charged surface: 177.285 | Volume: 384.5 | |||
| Hydrophobic surface: 475.552 | Hydrophilic surface: 150.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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 | ||||
|
