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CHEMBLOCK-ZINC06668741

 MMsINC code: MMs00582993
Type: Neutral
Formula: C10H8BrNO2
SMILES:   Brc1cc(c2NC(=O)C(=O)c2c1)CC
InChI:   InChI=1/C10H8BrNO2/c1-2-5-3-6(11)4-7-8(5)12-10(14)9(7)13/h3-4H,2H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=45.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.083 g/mol  logS: -3.8068  SlogP: 2.14627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846649  Sterimol/B1: 2.11545  Sterimol/B2: 3.44352  Sterimol/B3: 4.37643
  Sterimol/B4: 7.0624  Sterimol/L: 10.732 
 
 Surface and Volume Properties
  Accessible surface: 393.586  Positive charged surface: 167.584  Negative charged surface: 226.002  Volume: 190.875
  Hydrophobic surface: 248.098  Hydrophilic surface: 145.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.