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ACROSORGANICS-ZINC02037652

 MMsINC code: MMs00012594
Type: Neutral
Formula: C3H7BrO2
SMILES:   BrCC(O)CO
InChI:   InChI=1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.991 g/mol  logS: -0.27899  SlogP: -0.2655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210135  Sterimol/B1: 2.58466  Sterimol/B2: 2.71838  Sterimol/B3: 3.16138
  Sterimol/B4: 3.7325  Sterimol/L: 9.59782 
 
 Surface and Volume Properties
  Accessible surface: 280.044  Positive charged surface: 150.751  Negative charged surface: 129.293  Volume: 107.125
  Hydrophobic surface: 93.9159  Hydrophilic surface: 186.1281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.