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


NCID-ZINC01734594

 MMsINC code: MMs02356884
Type: Neutral
Formula: C9H7BrCl2O2
SMILES:   BrC(Cl)(C(Cl)c1ccccc1)C(O)=O
InChI:   InChI=1/C9H7BrCl2O2/c10-9(12,8(13)14)7(11)6-4-2-1-3-5-6/h1-5,7H,(H,13,14)/t7-,9-/m0/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)=58.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.963 g/mol  logS: -4.03433  SlogP: 3.8965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950181  Sterimol/B1: 3.47352  Sterimol/B2: 3.76392  Sterimol/B3: 3.91626
  Sterimol/B4: 4.30244  Sterimol/L: 12.1539 
 
 Surface and Volume Properties
  Accessible surface: 398.971  Positive charged surface: 136.069  Negative charged surface: 262.902  Volume: 206.5
  Hydrophobic surface: 168.147  Hydrophilic surface: 230.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02356885
NCID-ZINC01734594