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OAKWOOD-ZINC02574177

 MMsINC code: MMs02546574
Type: Neutral
Formula: C9H5BrClFO
SMILES:   Brc1cc(ccc1F)\C=C\C(Cl)=O
InChI:   InChI=1/C9H5BrClFO/c10-7-5-6(1-3-8(7)12)2-4-9(11)13/h1-5H/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.493 g/mol  logS: -4.40222  SlogP: 3.6323  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.45741e-07  Sterimol/B1: 2.16472  Sterimol/B2: 2.16728  Sterimol/B3: 2.51564
  Sterimol/B4: 6.62355  Sterimol/L: 12.4659 
 
 Surface and Volume Properties
  Accessible surface: 395.024  Positive charged surface: 97.1209  Negative charged surface: 297.904  Volume: 185.375
  Hydrophobic surface: 277.383  Hydrophilic surface: 117.641
 
 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.