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ACROSORGANICS-ZINC03860233

 MMsINC code: MMs00015309
Type: Neutral
Formula: C4H5BrO2
SMILES:   BrC1CCOC1=O
InChI:   InChI=1/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.986 g/mol  logS: -1.44285  SlogP: 1.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329745  Sterimol/B1: 2.48975  Sterimol/B2: 2.61115  Sterimol/B3: 3.8017
  Sterimol/B4: 4.22576  Sterimol/L: 7.5729 
 
 Surface and Volume Properties
  Accessible surface: 272.231  Positive charged surface: 127.37  Negative charged surface: 144.861  Volume: 109.25
  Hydrophobic surface: 119.516  Hydrophilic surface: 152.715
 
 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.