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PUBCHEM-ZINC05167004

 MMsINC code: MMs03219302
Type: Neutral
Formula: C9H9BrO
SMILES:   BrC(C(=O)C)c1ccccc1
InChI:   InChI=1/C9H9BrO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.79068  SlogP: 2.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116963  Sterimol/B1: 2.82635  Sterimol/B2: 3.35437  Sterimol/B3: 4.50217
  Sterimol/B4: 4.87419  Sterimol/L: 10.1099 
 
 Surface and Volume Properties
  Accessible surface: 353.489  Positive charged surface: 146.083  Negative charged surface: 207.406  Volume: 171.5
  Hydrophobic surface: 238.959  Hydrophilic surface: 114.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.