logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC04581052

 MMsINC code: MMs00559437
Type: Neutral
Formula: C22H27NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C22H27NO4/c1-5-27-18-12-8-15(9-13-18)19(14-20(24)25)23-21(26)16-6-10-17(11-7-16)22(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=82.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.57384  SlogP: 4.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479186  Sterimol/B1: 2.34265  Sterimol/B2: 3.46658  Sterimol/B3: 3.53951
  Sterimol/B4: 10.1833  Sterimol/L: 18.482 
 
 Surface and Volume Properties
  Accessible surface: 671.919  Positive charged surface: 424.538  Negative charged surface: 247.381  Volume: 370.25
  Hydrophobic surface: 474.854  Hydrophilic surface: 197.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00559438
CHEMBLOCK-ZINC04581052