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PUBCHEM-ZINC02013506

 MMsINC code: MMs02850621
Type: Neutral
Formula: C6H3Br3O
SMILES:   Brc1c(Br)c(Br)ccc1O
InChI:   InChI=1/C6H3Br3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0515 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: 0.0132927  Sterimol/B1: 2.21588  Sterimol/B2: 2.41754  Sterimol/B3: 2.46784
  Sterimol/B4: 6.23042  Sterimol/L: 9.94947 
 
 Surface and Volume Properties
  Accessible surface: 358.556  Positive charged surface: 86.4963  Negative charged surface: 272.06  Volume: 176.25
  Hydrophobic surface: 315.325  Hydrophilic surface: 43.231
 
 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.