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INDOFINE-ZINC02525263

 MMsINC code: MMs02091580
Type: Neutral
Formula: C9H8BrClO2
SMILES:   Brc1cc(C(=O)CC)c(O)c(Cl)c1
InChI:   InChI=1/C9H8BrClO2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3

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Potential Energy
Epot(MMFF94)=39.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.518 g/mol  logS: -3.36165  SlogP: 3.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275804  Sterimol/B1: 2.4074  Sterimol/B2: 2.43426  Sterimol/B3: 4.17222
  Sterimol/B4: 5.56504  Sterimol/L: 11.6922 
 
 Surface and Volume Properties
  Accessible surface: 404.553  Positive charged surface: 165.97  Negative charged surface: 238.583  Volume: 195.25
  Hydrophobic surface: 319.978  Hydrophilic surface: 84.575
 
 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.