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CHEMDIV-ZINC01470836

 MMsINC code: MMs00866587
Type: Neutral
Formula: C13H12BrNO
SMILES:   Brc1cc(C(O)c2ccccc2)c(N)cc1
InChI:   InChI=1/C13H12BrNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,13,16H,15H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.149 g/mol  logS: -3.73507  SlogP: 3.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179493  Sterimol/B1: 2.11244  Sterimol/B2: 4.55948  Sterimol/B3: 4.94598
  Sterimol/B4: 5.07243  Sterimol/L: 11.872 
 
 Surface and Volume Properties
  Accessible surface: 438.427  Positive charged surface: 192.736  Negative charged surface: 245.692  Volume: 231.5
  Hydrophobic surface: 362.986  Hydrophilic surface: 75.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.