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NCID-ZINC05601718

 MMsINC code: MMs02479460
Type: Neutral
Formula: C17H13BrO2
SMILES:   Brc1ccc(cc1)\C=C(\C(=O)c1ccccc1)/C(=O)C
InChI:   InChI=1/C17H13BrO2/c1-12(19)16(11-13-7-9-15(18)10-8-13)17(20)14-5-3-2-4-6-14/h2-11H,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=88.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.193 g/mol  logS: -5.4022  SlogP: 4.3044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114007  Sterimol/B1: 2.7867  Sterimol/B2: 3.12357  Sterimol/B3: 4.41981
  Sterimol/B4: 7.70052  Sterimol/L: 12.9985 
 
 Surface and Volume Properties
  Accessible surface: 512.482  Positive charged surface: 212.187  Negative charged surface: 300.296  Volume: 278.5
  Hydrophobic surface: 453.189  Hydrophilic surface: 59.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.