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IFLAB-ZINC04076951

 MMsINC code: MMs02013173
Type: Neutral
Formula: C7H5Br2NO2
SMILES:   Brc1cc(cc(Br)c1O)C(=O)N
InChI:   InChI=1/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.93 g/mol  logS: -3.45583  SlogP: 2.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00676351  Sterimol/B1: 2.11813  Sterimol/B2: 2.27747  Sterimol/B3: 3.32774
  Sterimol/B4: 6.58287  Sterimol/L: 10.4196 
 
 Surface and Volume Properties
  Accessible surface: 378.44  Positive charged surface: 124.852  Negative charged surface: 253.588  Volume: 179.875
  Hydrophobic surface: 240.192  Hydrophilic surface: 138.248
 
 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.