 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccccc1C1N(CCC2(O)C1CCCC2)C(=O)COc1cc(cc(c1)C)C |
| InChI: | InChI=1/C26H33NO4/c1-18-14-19(2)16-20(15-18)31-17-24(28)27-13-12-26(29)11-7-6-9-22(26)25(27)21-8-4-5-10-23(21)30-3/h4-5,8,10,14-16,22,25,29H,6-7,9,11-13,17H2,1-3H3/t22-,25+,26-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=199.374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.553 g/mol | logS: -5.76173 | SlogP: 4.68124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138807 | Sterimol/B1: 3.02894 | Sterimol/B2: 3.85871 | Sterimol/B3: 5.79672 | |||
| Sterimol/B4: 8.93438 | Sterimol/L: 16.0514 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.009 | Positive charged surface: 515.955 | Negative charged surface: 195.054 | Volume: 421.625 | |||
| Hydrophobic surface: 657.555 | Hydrophilic surface: 53.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.