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NCID-ZINC01703509

 MMsINC code: MMs02332544
Type: Neutral
Formula: C8H8Br2O2
SMILES:   Brc1c(C)c(O)c(Br)c(C)c1O
InChI:   InChI=1/C8H8Br2O2/c1-3-5(9)8(12)4(2)6(10)7(3)11/h11-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.958 g/mol  logS: -3.1627  SlogP: 3.23964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453301  Sterimol/B1: 2.51223  Sterimol/B2: 2.5155  Sterimol/B3: 4.83984
  Sterimol/B4: 5.5015  Sterimol/L: 9.68676 
 
 Surface and Volume Properties
  Accessible surface: 384.001  Positive charged surface: 156.206  Negative charged surface: 227.795  Volume: 193.25
  Hydrophobic surface: 313.538  Hydrophilic surface: 70.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.