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ALFAAESAR-ZINC02560614

 MMsINC code: MMs00023772
Type: Neutral
Formula: C4H9BrO
SMILES:   BrCCCCO
InChI:   InChI=1/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.66592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.019 g/mol  logS: -0.88507  SlogP: 1.1538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107096  Sterimol/B1: 2.11277  Sterimol/B2: 2.3749  Sterimol/B3: 2.3758
  Sterimol/B4: 3.56894  Sterimol/L: 10.7696 
 
 Surface and Volume Properties
  Accessible surface: 301.796  Positive charged surface: 177.577  Negative charged surface: 124.219  Volume: 119
  Hydrophobic surface: 152.871  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.