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AURORAFEINCHEMIE-ZINC03096027

 MMsINC code: MMs00455566
Type: Neutral
Formula: C5H6Br2O2
SMILES:   BrC1(Br)CC1(C(O)=O)C
InChI:   InChI=1/C5H6Br2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.909 g/mol  logS: -2.13826  SlogP: 2.387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.354507  Sterimol/B1: 1.97775  Sterimol/B2: 2.80035  Sterimol/B3: 3.89918
  Sterimol/B4: 6.17777  Sterimol/L: 9.18808 
 
 Surface and Volume Properties
  Accessible surface: 331.825  Positive charged surface: 108.127  Negative charged surface: 223.697  Volume: 155.75
  Hydrophobic surface: 236.184  Hydrophilic surface: 95.641
 
 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


MMs00455567
AURORAFEINCHEMIE-ZINC03096027