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PUBCHEM-ZINC03161367

 MMsINC code: MMs03003477
Type: Neutral
Formula: C12H6Br2O
SMILES:   Brc1cc2oc3cc(Br)ccc3c2cc1
InChI:   InChI=1/C12H6Br2O/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.987 g/mol  logS: -6.85767  SlogP: 5.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29666e-07  Sterimol/B1: 2.1654  Sterimol/B2: 2.16742  Sterimol/B3: 2.86422
  Sterimol/B4: 4.85457  Sterimol/L: 14.843 
 
 Surface and Volume Properties
  Accessible surface: 436.948  Positive charged surface: 129.087  Negative charged surface: 295.391  Volume: 220.75
  Hydrophobic surface: 424.361  Hydrophilic surface: 12.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.