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CHEMBRIDGE-ZINC00208110

 MMsINC code: MMs00595754
Type: Neutral
Formula: C16H9BrO3
SMILES:   Brc1cc(C=C2C(=O)c3c(cccc3)C2=O)c(O)cc1
InChI:   InChI=1/C16H9BrO3/c17-10-5-6-14(18)9(7-10)8-13-15(19)11-3-1-2-4-12(11)16(13)20/h1-8,18H

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Potential Energy
Epot(MMFF94)=82.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.149 g/mol  logS: -5.15529  SlogP: 3.6173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367855  Sterimol/B1: 2.78052  Sterimol/B2: 3.72314  Sterimol/B3: 4.65058
  Sterimol/B4: 5.45597  Sterimol/L: 14.1873 
 
 Surface and Volume Properties
  Accessible surface: 493.193  Positive charged surface: 212.424  Negative charged surface: 280.77  Volume: 259.5
  Hydrophobic surface: 384.987  Hydrophilic surface: 108.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.