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PUBCHEM-ZINC00640070

 MMsINC code: MMs02717928
Type: Neutral
Formula: C7H5Br3O2
SMILES:   Brc1c(OC)c(Br)cc(Br)c1O
InChI:   InChI=1/C7H5Br3O2/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.827 g/mol  logS: -4.34448  SlogP: 3.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501811  Sterimol/B1: 2.53238  Sterimol/B2: 3.0994  Sterimol/B3: 4.63122
  Sterimol/B4: 5.28324  Sterimol/L: 11.3131 
 
 Surface and Volume Properties
  Accessible surface: 397.869  Positive charged surface: 125.502  Negative charged surface: 272.367  Volume: 204.375
  Hydrophobic surface: 356.957  Hydrophilic surface: 40.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.