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APOLLO-ZINC00164007

 MMsINC code: MMs00047420
Type: Neutral
Formula: C6H8Br2O2
SMILES:   BrC1CC(CC1Br)C(O)=O
InChI:   InChI=1/C6H8Br2O2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2H2,(H,9,10)/t3-,4+,5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.936 g/mol  logS: -2.0823  SlogP: 2.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201651  Sterimol/B1: 2.35596  Sterimol/B2: 3.00146  Sterimol/B3: 3.57054
  Sterimol/B4: 5.03937  Sterimol/L: 10.235 
 
 Surface and Volume Properties
  Accessible surface: 353.178  Positive charged surface: 152.858  Negative charged surface: 200.32  Volume: 166.125
  Hydrophobic surface: 116.528  Hydrophilic surface: 236.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00047421
APOLLO-ZINC00164007