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ACROSORGANICS-ZINC03861677

 MMsINC code: MMs00016056
Type: Neutral
Formula: C3H7BrO
SMILES:   BrCC(O)C
InChI:   InChI=1/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.992 g/mol  logS: -0.80874  SlogP: 0.7621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240543  Sterimol/B1: 2.40873  Sterimol/B2: 2.73243  Sterimol/B3: 2.80379
  Sterimol/B4: 3.91546  Sterimol/L: 8.63666 
 
 Surface and Volume Properties
  Accessible surface: 265.897  Positive charged surface: 137.403  Negative charged surface: 128.494  Volume: 100.125
  Hydrophobic surface: 108.696  Hydrophilic surface: 157.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.