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APOLLO-ZINC04242086

 MMsINC code: MMs00057001
Type: Neutral
Formula: C15H11BrO
SMILES:   Brc1ccc(cc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C15H11BrO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+

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Potential Energy
Epot(MMFF94)=65.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.156 g/mol  logS: -5.0539  SlogP: 4.3452  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.67739e-07  Sterimol/B1: 2.16492  Sterimol/B2: 2.16708  Sterimol/B3: 3.25629
  Sterimol/B4: 5.16038  Sterimol/L: 16.0286 
 
 Surface and Volume Properties
  Accessible surface: 492.325  Positive charged surface: 189.116  Negative charged surface: 303.209  Volume: 246.75
  Hydrophobic surface: 456.449  Hydrophilic surface: 35.876
 
 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: no related molecules available.