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ACROSORGANICS-ZINC02582770

 MMsINC code: MMs00014804
Type: Neutral
Formula: C7H6BrNO2
SMILES:   Brc1cccc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.034 g/mol  logS: -3.42597  SlogP: 2.66572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675735  Sterimol/B1: 2.85612  Sterimol/B2: 2.87329  Sterimol/B3: 2.94175
  Sterimol/B4: 6.3502  Sterimol/L: 8.65604 
 
 Surface and Volume Properties
  Accessible surface: 339.342  Positive charged surface: 110.77  Negative charged surface: 228.572  Volume: 154.875
  Hydrophobic surface: 271.656  Hydrophilic surface: 67.686
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.