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PUBCHEM-ZINC03604139

 MMsINC code: MMs03019909
Type: Neutral
Formula: C4H5BrO2
SMILES:   BrC1OC(=O)CC1
InChI:   InChI=1/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.82714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.986 g/mol  logS: -1.2055  SlogP: 1.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246405  Sterimol/B1: 2.03778  Sterimol/B2: 2.62772  Sterimol/B3: 3.08759
  Sterimol/B4: 4.20591  Sterimol/L: 8.80628 
 
 Surface and Volume Properties
  Accessible surface: 276.565  Positive charged surface: 114.884  Negative charged surface: 161.681  Volume: 109.625
  Hydrophobic surface: 110.362  Hydrophilic surface: 166.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.