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NCID-ZINC00001276

 MMsINC code: MMs02212687
Type: Neutral
Formula: C7H5Br2NO2
SMILES:   Brc1cc(Br)cc(C(=O)N)c1O
InChI:   InChI=1/C7H5Br2NO2/c8-3-1-4(7(10)12)6(11)5(9)2-3/h1-2,11H,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6707 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: 0.00822008  Sterimol/B1: 2.28313  Sterimol/B2: 2.35049  Sterimol/B3: 4.3405
  Sterimol/B4: 5.45121  Sterimol/L: 10.4675 
 
 Surface and Volume Properties
  Accessible surface: 374.5  Positive charged surface: 122.618  Negative charged surface: 251.882  Volume: 180.5
  Hydrophobic surface: 244.104  Hydrophilic surface: 130.396
 
 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.