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


KEYORGANICS-ZINC03883635

 MMsINC code: MMs02114139
Type: Neutral
Formula: C6H6BrNO2
SMILES:   Brc1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3

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)=11.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.023 g/mol  logS: -1.45314  SlogP: 1.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151911  Sterimol/B1: 2.37386  Sterimol/B2: 2.37613  Sterimol/B3: 3.14275
  Sterimol/B4: 3.7702  Sterimol/L: 11.9893 
 
 Surface and Volume Properties
  Accessible surface: 348.686  Positive charged surface: 173.308  Negative charged surface: 175.377  Volume: 148.125
  Hydrophobic surface: 248.722  Hydrophilic surface: 99.964
 
 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.