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


PUBCHEM-ZINC06357366

 MMsINC code: MMs03683703
Type: Neutral
Formula: C20H22BrNO3
SMILES:   Brc1cc(ccc1)C(N1CCCC1C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C20H22BrNO3/c1-2-25-18-11-4-3-9-16(18)19(14-7-5-8-15(21)13-14)22-12-6-10-17(22)20(23)24/h3-5,7-9,11,13,17,19H,2,6,10,12H2,1H3,(H,23,24)/t17-,19+/m1/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)=120.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.304 g/mol  logS: -5.04043  SlogP: 4.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398768  Sterimol/B1: 2.39091  Sterimol/B2: 5.1123  Sterimol/B3: 6.08859
  Sterimol/B4: 8.25495  Sterimol/L: 12.6328 
 
 Surface and Volume Properties
  Accessible surface: 581.749  Positive charged surface: 341.994  Negative charged surface: 239.755  Volume: 350.625
  Hydrophobic surface: 504.932  Hydrophilic surface: 76.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.