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NCID-ZINC01570123

 MMsINC code: MMs02230553
Type: Neutral
Formula: C9H8Br2O
SMILES:   BrC(C(Br)C=O)c1ccccc1
InChI:   InChI=1/C9H8Br2O/c10-8(6-12)9(11)7-4-2-1-3-5-7/h1-6,8-9H/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.97 g/mol  logS: -3.57805  SlogP: 3.6004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950092  Sterimol/B1: 3.49622  Sterimol/B2: 3.70687  Sterimol/B3: 3.74099
  Sterimol/B4: 4.18312  Sterimol/L: 11.492 
 
 Surface and Volume Properties
  Accessible surface: 381.003  Positive charged surface: 152.307  Negative charged surface: 228.695  Volume: 196.375
  Hydrophobic surface: 205.182  Hydrophilic surface: 175.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.