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PUBCHEM-ZINC02379617

 MMsINC code: MMs02885839
Type: Neutral
Formula: C6H7BrO
SMILES:   BrC=1C(=O)CCC=1C
InChI:   InChI=1/C6H7BrO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.025 g/mol  logS: -1.51642  SlogP: 2.1271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10528  Sterimol/B1: 2.38259  Sterimol/B2: 2.38645  Sterimol/B3: 3.01066
  Sterimol/B4: 5.20193  Sterimol/L: 8.07512 
 
 Surface and Volume Properties
  Accessible surface: 304.003  Positive charged surface: 141.247  Negative charged surface: 162.756  Volume: 132.75
  Hydrophobic surface: 252.986  Hydrophilic surface: 51.017
 
 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.