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NCID-ZINC01593876

MMsINC code: MMs02248272

Type: Neutral
Formula: C17H11BrO2
SMILES:   Brc1cc2c(cc1)C(=O)C(=O)C=C2Cc1ccccc1
InChI:   InChI=1/C17H11BrO2/c18-13-6-7-14-15(10-13)12(9-16(19)17(14)20)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2

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Potential Energy
Epot(MMFF94)=81.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.177 g/mol  logS: -5.89216  SlogP: 3.84057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141442  Sterimol/B1: 2.16718  Sterimol/B2: 4.84879  Sterimol/B3: 5.40398
  Sterimol/B4: 6.54762  Sterimol/L: 11.9094 
 
 Surface and Volume Properties
  Accessible surface: 485.708  Positive charged surface: 196.378  Negative charged surface: 289.33  Volume: 271.25
  Hydrophobic surface: 396.218  Hydrophilic surface: 89.49
 
 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.