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APOLLO-ZINC02559118

 MMsINC code: MMs00053613
Type: Neutral
Formula: C15H11Br2NO
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC1OC1
InChI:   InChI=1/C15H11Br2NO/c16-9-1-3-14-12(5-9)13-6-10(17)2-4-15(13)18(14)7-11-8-19-11/h1-6,11H,7-8H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.067 g/mol  logS: -5.88773  SlogP: 4.9847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597687  Sterimol/B1: 2.61822  Sterimol/B2: 3.08716  Sterimol/B3: 3.19962
  Sterimol/B4: 9.79841  Sterimol/L: 12.2485 
 
 Surface and Volume Properties
  Accessible surface: 518.317  Positive charged surface: 171.872  Negative charged surface: 334.721  Volume: 282.875
  Hydrophobic surface: 498.416  Hydrophilic surface: 19.901
 
 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.