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PUBCHEM-ZINC02013502

 MMsINC code: MMs02850619
Type: Neutral
Formula: C6H3Br3O
SMILES:   Brc1cc(Br)c(Br)cc1O
InChI:   InChI=1/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.801 g/mol  logS: -4.2941  SlogP: 3.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127886  Sterimol/B1: 2.19052  Sterimol/B2: 2.42906  Sterimol/B3: 2.9949
  Sterimol/B4: 5.71233  Sterimol/L: 9.87134 
 
 Surface and Volume Properties
  Accessible surface: 368.064  Positive charged surface: 77.8645  Negative charged surface: 290.199  Volume: 178.875
  Hydrophobic surface: 325.047  Hydrophilic surface: 43.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.