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


CHEMBRIDGE-ZINC01195402

 MMsINC code: MMs00685499
Type: Neutral
Formula: C21H21BrO2
SMILES:   Brc1ccc(cc1)C(=O)CC(C1CCCCC1=O)c1ccccc1
InChI:   InChI=1/C21H21BrO2/c22-17-12-10-16(11-13-17)21(24)14-19(15-6-2-1-3-7-15)18-8-4-5-9-20(18)23/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2/t18-,19-/m1/s1

Download   format file 
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)=73.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.301 g/mol  logS: -5.40338  SlogP: 5.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109139  Sterimol/B1: 2.52951  Sterimol/B2: 3.50633  Sterimol/B3: 4.20947
  Sterimol/B4: 9.46819  Sterimol/L: 16.473 
 
 Surface and Volume Properties
  Accessible surface: 600.962  Positive charged surface: 317.144  Negative charged surface: 283.818  Volume: 342.125
  Hydrophobic surface: 557.614  Hydrophilic surface: 43.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.