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OAKWOOD-ZINC04202299

 MMsINC code: MMs02548076
Type: Neutral
Formula: C16H33BrO
SMILES:   BrCCCCCCCCCCCCCCCCO
InChI:   InChI=1/C16H33BrO/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h18H,1-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.83819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.343 g/mol  logS: -6.44081  SlogP: 5.835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129975  Sterimol/B1: 2.17447  Sterimol/B2: 2.37507  Sterimol/B3: 2.37601
  Sterimol/B4: 3.39443  Sterimol/L: 25.81 
 
 Surface and Volume Properties
  Accessible surface: 664.363  Positive charged surface: 496.174  Negative charged surface: 168.19  Volume: 333.625
  Hydrophobic surface: 515.438  Hydrophilic surface: 148.925
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.