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PUBCHEM-ZINC02383015

 MMsINC code: MMs02886212
Type: Neutral
Formula: C8H7BrO
SMILES:   Brc1ccc(cc1)C1OC1
InChI:   InChI=1/C8H7BrO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.047 g/mol  logS: -2.74031  SlogP: 2.6159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784487  Sterimol/B1: 2.43438  Sterimol/B2: 2.69536  Sterimol/B3: 3.25758
  Sterimol/B4: 4.86899  Sterimol/L: 11.6004 
 
 Surface and Volume Properties
  Accessible surface: 346.88  Positive charged surface: 141.491  Negative charged surface: 205.389  Volume: 157
  Hydrophobic surface: 326.423  Hydrophilic surface: 20.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.