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PUBCHEM-ZINC04202795

 MMsINC code: MMs03099054
Type: Neutral
Formula: C6H9BrO2
SMILES:   BrC1CC(CC1)C(O)=O
InChI:   InChI=1/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=9.20134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.04 g/mol  logS: -1.19054  SlogP: 2.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185595  Sterimol/B1: 2.25949  Sterimol/B2: 2.9226  Sterimol/B3: 3.30027
  Sterimol/B4: 5.24805  Sterimol/L: 9.71634 
 
 Surface and Volume Properties
  Accessible surface: 324.235  Positive charged surface: 170.68  Negative charged surface: 153.556  Volume: 143.375
  Hydrophobic surface: 149.402  Hydrophilic surface: 174.833
 
 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


MMs03099055
PUBCHEM-ZINC04202795