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INDOFINE-ZINC00637201

 MMsINC code: MMs02091507
Type: Neutral
Formula: C15H8Br2O2
SMILES:   Brc1cc(Br)cc2c1OC(=CC2=O)c1ccccc1
InChI:   InChI=1/C15H8Br2O2/c16-10-6-11-13(18)8-14(9-4-2-1-3-5-9)19-15(11)12(17)7-10/h1-8H

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Potential Energy
Epot(MMFF94)=60.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.035 g/mol  logS: -6.72927  SlogP: 4.8278  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.74801e-06  Sterimol/B1: 2.16778  Sterimol/B2: 2.17528  Sterimol/B3: 5.05902
  Sterimol/B4: 5.29446  Sterimol/L: 15.7028 
 
 Surface and Volume Properties
  Accessible surface: 498.093  Positive charged surface: 163.975  Negative charged surface: 334.118  Volume: 270.875
  Hydrophobic surface: 454.612  Hydrophilic surface: 43.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.