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APOLLO-ZINC04091617

 MMsINC code: MMs00056745
Type: Neutral
Formula: C15H10BrClO
SMILES:   Brc1ccc(cc1)C(=O)\C=C\c1ccc(Cl)cc1
InChI:   InChI=1/C15H10BrClO/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10H/b10-3+

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Potential Energy
Epot(MMFF94)=64.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.601 g/mol  logS: -5.78819  SlogP: 4.9986  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.42839e-07  Sterimol/B1: 2.16224  Sterimol/B2: 2.16976  Sterimol/B3: 3.03113
  Sterimol/B4: 5.34323  Sterimol/L: 17.1392 
 
 Surface and Volume Properties
  Accessible surface: 508.647  Positive charged surface: 164.662  Negative charged surface: 343.985  Volume: 263.625
  Hydrophobic surface: 474.716  Hydrophilic surface: 33.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00056746
APOLLO-ZINC04091617