 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(CC1=O)C(=O)NC1CCCC(C)C1C)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C21H29NO5/c1-12-6-5-7-16(13(12)2)22-21(24)15-11-19(23)27-20(15)14-8-9-17(25-3)18(10-14)26-4/h8-10,12-13,15-16,20H,5-7,11H2,1-4H3,(H,22,24)/t12-,13-,15-,16+,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.2959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.465 g/mol | logS: -4.01531 | SlogP: 3.3444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.333187 | Sterimol/B1: 4.13133 | Sterimol/B2: 4.13576 | Sterimol/B3: 5.6357 | |||
| Sterimol/B4: 8.37099 | Sterimol/L: 14.6444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.586 | Positive charged surface: 426.553 | Negative charged surface: 156.033 | Volume: 365.625 | |||
| Hydrophobic surface: 445.839 | Hydrophilic surface: 136.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.