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ACROSORGANICS-ZINC02041178

 MMsINC code: MMs00012757
Type: Neutral
Formula: C3H6Br2O
SMILES:   BrC(CO)CBr
InChI:   InChI=1/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.888 g/mol  logS: -1.57506  SlogP: 1.557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276396  Sterimol/B1: 2.40244  Sterimol/B2: 2.94343  Sterimol/B3: 3.76914
  Sterimol/B4: 3.88508  Sterimol/L: 8.98357 
 
 Surface and Volume Properties
  Accessible surface: 298.521  Positive charged surface: 128.534  Negative charged surface: 169.987  Volume: 126.125
  Hydrophobic surface: 95.6831  Hydrophilic surface: 202.8379
 
 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.