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ACROSORGANICS-ZINC00162626

 MMsINC code: MMs00006023
Type: Neutral
Formula: C5H9BrO2
SMILES:   BrC(C(C)C)C(O)=O
InChI:   InChI=1/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.029 g/mol  logS: -1.41066  SlogP: 1.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18714  Sterimol/B1: 2.07877  Sterimol/B2: 2.7709  Sterimol/B3: 3.19392
  Sterimol/B4: 6.34234  Sterimol/L: 9.23442 
 
 Surface and Volume Properties
  Accessible surface: 311.102  Positive charged surface: 148.666  Negative charged surface: 162.435  Volume: 134.75
  Hydrophobic surface: 112.603  Hydrophilic surface: 198.499
 
 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


MMs00006024
ACROSORGANICS-ZINC00162626