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PUBCHEM-ZINC00363151

 MMsINC code: MMs02663041
Type: Neutral
Formula: C10H8Br2O2
SMILES:   Brc1cc(Br)ccc1OC(=O)C1CC1
InChI:   InChI=1/C10H8Br2O2/c11-7-3-4-9(8(12)5-7)14-10(13)6-1-2-6/h3-6H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.98 g/mol  logS: -4.22068  SlogP: 3.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554572  Sterimol/B1: 2.67616  Sterimol/B2: 2.79197  Sterimol/B3: 3.22359
  Sterimol/B4: 5.84007  Sterimol/L: 13.671 
 
 Surface and Volume Properties
  Accessible surface: 440.894  Positive charged surface: 159.415  Negative charged surface: 281.479  Volume: 219.125
  Hydrophobic surface: 370.01  Hydrophilic surface: 70.884
 
 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.