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ACROSORGANICS-ZINC02569754

 MMsINC code: MMs00014606
Type: Neutral
Formula: C8H6BrNO
SMILES:   Brc1ccccc1OCC#N
InChI:   InChI=1/C8H6BrNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.046 g/mol  logS: -2.90302  SlogP: 2.35148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166644  Sterimol/B1: 2.3739  Sterimol/B2: 2.37619  Sterimol/B3: 2.5308
  Sterimol/B4: 6.68288  Sterimol/L: 11.8077 
 
 Surface and Volume Properties
  Accessible surface: 364.216  Positive charged surface: 157.237  Negative charged surface: 206.979  Volume: 162.75
  Hydrophobic surface: 267.648  Hydrophilic surface: 96.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.