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PUBCHEM-ZINC02166993

 MMsINC code: MMs02879140
Type: Neutral
Formula: C8H17BrO
SMILES:   BrCCCCCCCCO
InChI:   InChI=1/C8H17BrO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.07783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.127 g/mol  logS: -2.31905  SlogP: 2.7142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0418976  Sterimol/B1: 2.17802  Sterimol/B2: 2.37501  Sterimol/B3: 2.37619
  Sterimol/B4: 3.47104  Sterimol/L: 15.8019 
 
 Surface and Volume Properties
  Accessible surface: 422.652  Positive charged surface: 283.776  Negative charged surface: 138.876  Volume: 189.75
  Hydrophobic surface: 273.726  Hydrophilic surface: 148.926
 
 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
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Ions/Tautomers related molecules: no related molecules available.