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APOLLO-ZINC01259568

 MMsINC code: MMs00049126
Type: Neutral
Formula: C13H9FO
SMILES:   Fc1cc(ccc1)-c1cc(ccc1)C=O
InChI:   InChI=1/C13H9FO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.212 g/mol  logS: -4.11235  SlogP: 3.3052  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.95292e-07  Sterimol/B1: 2.09902  Sterimol/B2: 2.10026  Sterimol/B3: 2.49633
  Sterimol/B4: 6.03962  Sterimol/L: 12.8881 
 
 Surface and Volume Properties
  Accessible surface: 393.933  Positive charged surface: 180.329  Negative charged surface: 202.533  Volume: 193
  Hydrophobic surface: 332.319  Hydrophilic surface: 61.614
 
 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.