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KEYORGANICS-ZINC04106875

 MMsINC code: MMs02123639
Type: Neutral
Formula: C20H12BrNO2
SMILES:   Brc1ccccc1C(=O)Nc1c2c(-c3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C20H12BrNO2/c21-16-10-4-3-8-15(16)20(24)22-17-11-5-9-13-12-6-1-2-7-14(12)19(23)18(13)17/h1-11H,(H,22,24)

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Potential Energy
Epot(MMFF94)=116.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.225 g/mol  logS: -7.29895  SlogP: 4.9128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102718  Sterimol/B1: 2.74246  Sterimol/B2: 3.17104  Sterimol/B3: 4.02045
  Sterimol/B4: 6.35179  Sterimol/L: 16.7704 
 
 Surface and Volume Properties
  Accessible surface: 558.548  Positive charged surface: 245.941  Negative charged surface: 301.082  Volume: 312.375
  Hydrophobic surface: 503.221  Hydrophilic surface: 55.327
 
 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.