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PUBCHEM-ZINC01845161

 MMsINC code: MMs02823612
Type: Neutral
Formula: C7H5Br3O
SMILES:   Brc1c(O)c(cc(Br)c1Br)C
InChI:   InChI=1/C7H5Br3O/c1-3-2-4(8)5(9)6(10)7(3)11/h2,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.828 g/mol  logS: -4.45457  SlogP: 3.98812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351194  Sterimol/B1: 2.27644  Sterimol/B2: 2.50658  Sterimol/B3: 4.33218
  Sterimol/B4: 5.60789  Sterimol/L: 10.2414 
 
 Surface and Volume Properties
  Accessible surface: 384.34  Positive charged surface: 109.385  Negative charged surface: 274.955  Volume: 193.25
  Hydrophobic surface: 348.914  Hydrophilic surface: 35.426
 
 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.