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KEYORGANICS-ZINC01398214

 MMsINC code: MMs02104693
Type: Neutral
Formula: C20H16BrNO3
SMILES:   Brc1ccc(cc1)C=1OC(=O)C(NC(=O)c2ccc(cc2)C)=C(C=1)C
InChI:   InChI=1/C20H16BrNO3/c1-12-3-5-15(6-4-12)19(23)22-18-13(2)11-17(25-20(18)24)14-7-9-16(21)10-8-14/h3-11H,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=122.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.256 g/mol  logS: -6.90013  SlogP: 4.35922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234379  Sterimol/B1: 2.82793  Sterimol/B2: 3.43707  Sterimol/B3: 3.93565
  Sterimol/B4: 4.87671  Sterimol/L: 20.8519 
 
 Surface and Volume Properties
  Accessible surface: 621.633  Positive charged surface: 286.321  Negative charged surface: 335.311  Volume: 338.625
  Hydrophobic surface: 543.145  Hydrophilic surface: 78.488
 
 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.