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


ACROSORGANICS-ZINC01627348

 MMsINC code: MMs00009969
Type: Neutral
Formula: C3H7BrO
SMILES:   BrCCOC
InChI:   InChI=1/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3

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)=9.89986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.992 g/mol  logS: -0.82671  SlogP: 1.0277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14244  Sterimol/B1: 2.67111  Sterimol/B2: 2.90633  Sterimol/B3: 3.08805
  Sterimol/B4: 3.8236  Sterimol/L: 8.43429 
 
 Surface and Volume Properties
  Accessible surface: 273.168  Positive charged surface: 175.291  Negative charged surface: 97.8771  Volume: 102.25
  Hydrophobic surface: 175.291  Hydrophilic surface: 97.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.