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NCID-ZINC01700658

 MMsINC code: MMs02330390
Type: Neutral
Formula: C11H11Br2NO
SMILES:   BrC1C2=C(NC(=O)C(C)=C2C)C=CC1Br
InChI:   InChI=1/C11H11Br2NO/c1-5-6(2)11(15)14-8-4-3-7(12)10(13)9(5)8/h3-4,7,10H,1-2H3,(H,14,15)/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=43.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.023 g/mol  logS: -4.1878  SlogP: 3.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986788  Sterimol/B1: 2.06825  Sterimol/B2: 4.28524  Sterimol/B3: 4.62507
  Sterimol/B4: 6.42179  Sterimol/L: 11.0241 
 
 Surface and Volume Properties
  Accessible surface: 427.898  Positive charged surface: 180.984  Negative charged surface: 246.914  Volume: 231.125
  Hydrophobic surface: 199.556  Hydrophilic surface: 228.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.