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


NCID-ZINC01562053

 MMsINC code: MMs02224111
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1cc(CC=C)c(O)cc1
InChI:   InChI=1/C9H9BrO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2

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)=28.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -3.27148  SlogP: 2.88317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111305  Sterimol/B1: 2.37259  Sterimol/B2: 3.48029  Sterimol/B3: 4.72288
  Sterimol/B4: 4.74747  Sterimol/L: 10.5795 
 
 Surface and Volume Properties
  Accessible surface: 374.004  Positive charged surface: 171.46  Negative charged surface: 202.544  Volume: 174.375
  Hydrophobic surface: 284.23  Hydrophilic surface: 89.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.