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PUBCHEM-ZINC02023640

 MMsINC code: MMs02857368
Type: Neutral
Formula: C8H7BrO
SMILES:   BrC(=O)Cc1ccccc1
InChI:   InChI=1/C8H7BrO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.047 g/mol  logS: -2.90075  SlogP: 2.41607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10199  Sterimol/B1: 2.82076  Sterimol/B2: 3.33266  Sterimol/B3: 3.6175
  Sterimol/B4: 3.61753  Sterimol/L: 11.5556 
 
 Surface and Volume Properties
  Accessible surface: 349.533  Positive charged surface: 137.931  Negative charged surface: 211.602  Volume: 155.375
  Hydrophobic surface: 318.222  Hydrophilic surface: 31.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.