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PUBCHEM-ZINC02558010

 MMsINC code: MMs02900686
Type: Neutral
Formula: C9H9BrO2
SMILES:   BrC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.073 g/mol  logS: -2.50928  SlogP: 2.49707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075372  Sterimol/B1: 3.1426  Sterimol/B2: 3.37329  Sterimol/B3: 3.60555
  Sterimol/B4: 4.09335  Sterimol/L: 12.0448 
 
 Surface and Volume Properties
  Accessible surface: 376.593  Positive charged surface: 168.693  Negative charged surface: 207.9  Volume: 178.625
  Hydrophobic surface: 214.454  Hydrophilic surface: 162.139
 
 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


MMs02900687
PUBCHEM-ZINC02558010