 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C23H32O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h3,15-18H,4-13H2,1-2H3,(H,25,26)/p-1/t15-,16+,17-,18-,22-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.6017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.496 g/mol | logS: -4.14176 | SlogP: 2.9602 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0927469 | Sterimol/B1: 4.07998 | Sterimol/B2: 4.28547 | Sterimol/B3: 4.55099 | |||
| Sterimol/B4: 4.83509 | Sterimol/L: 19.0913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.859 | Positive charged surface: 419.754 | Negative charged surface: 207.105 | Volume: 379.25 | |||
| Hydrophobic surface: 428.836 | Hydrophilic surface: 198.023 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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 | ||||
|
