 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] |
| InChI: | InChI=1/C20H22N2O6/c1-12(23)21-17(10-13-2-6-15(24)7-3-13)19(26)22-18(20(27)28)11-14-4-8-16(25)9-5-14/h2-9,17-18,24-25H,10-11H2,1H3,(H,21,23)(H,22,26)(H,27,28)/p-1/t17-,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.0702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.396 g/mol | logS: -3.13417 | SlogP: -0.37766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120442 | Sterimol/B1: 2.11622 | Sterimol/B2: 3.30286 | Sterimol/B3: 4.96618 | |||
| Sterimol/B4: 10.0295 | Sterimol/L: 16.0111 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.506 | Positive charged surface: 355.393 | Negative charged surface: 281.113 | Volume: 360.25 | |||
| Hydrophobic surface: 406.729 | Hydrophilic surface: 229.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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 | ||||
|
