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PUBCHEM-ZINC02555339

 MMsINC code: MMs02900362
Type: Neutral
Formula: C9H5Br3O2
SMILES:   Brc1cc(Br)cc(Br)c1OC(=O)C=C
InChI:   InChI=1/C9H5Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h2-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.849 g/mol  logS: -5.49844  SlogP: 4.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637399  Sterimol/B1: 2.5243  Sterimol/B2: 3.47724  Sterimol/B3: 5.0043
  Sterimol/B4: 5.00819  Sterimol/L: 13.7377 
 
 Surface and Volume Properties
  Accessible surface: 451.086  Positive charged surface: 98.6833  Negative charged surface: 352.402  Volume: 230.375
  Hydrophobic surface: 387.945  Hydrophilic surface: 63.141
 
 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.