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


ACROSORGANICS-ZINC00159089

 MMsINC code: MMs00005860
Type: Neutral
Formula: C9H7BrO
SMILES:   BrC1Cc2c(cccc2)C1=O
InChI:   InChI=1/C9H7BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8H,5H2/t8-/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)=38.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -2.96719  SlogP: 2.60877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062307  Sterimol/B1: 2.59821  Sterimol/B2: 3.2131  Sterimol/B3: 3.53716
  Sterimol/B4: 4.95712  Sterimol/L: 10.539 
 
 Surface and Volume Properties
  Accessible surface: 352.818  Positive charged surface: 147.236  Negative charged surface: 205.582  Volume: 163.125
  Hydrophobic surface: 224.241  Hydrophilic surface: 128.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.