 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O5/c1-19(2,3)26-18(25)21-11-7-10-15(21)16(22)20-14(17(23)24)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,22)(H,23,24)/p-1/t14-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -3.52618 | SlogP: 0.86327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123707 | Sterimol/B1: 2.13561 | Sterimol/B2: 5.28693 | Sterimol/B3: 5.36618 | |||
| Sterimol/B4: 6.91661 | Sterimol/L: 14.9804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.876 | Positive charged surface: 387.845 | Negative charged surface: 215.032 | Volume: 351.125 | |||
| Hydrophobic surface: 447.047 | Hydrophilic surface: 155.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
