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PUBCHEM-ZINC06020897

 MMsINC code: MMs03496067
Type: Neutral
Formula: C9H12BrNO
SMILES:   Brc1ccc(OCC(N)C)cc1
InChI:   InChI=1/C9H12BrNO/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.105 g/mol  logS: -2.54422  SlogP: 2.1751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798198  Sterimol/B1: 2.43155  Sterimol/B2: 3.38534  Sterimol/B3: 4.0705
  Sterimol/B4: 4.44581  Sterimol/L: 13.2987 
 
 Surface and Volume Properties
  Accessible surface: 403.601  Positive charged surface: 217.162  Negative charged surface: 186.439  Volume: 191
  Hydrophobic surface: 327.203  Hydrophilic surface: 76.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03496068
PUBCHEM-ZINC06020897