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APOLLO-ZINC01260071

 MMsINC code: MMs00049131
Type: Neutral
Formula: C13H9FO
SMILES:   Fc1cc(ccc1)-c1ccc(cc1)C=O
InChI:   InChI=1/C13H9FO/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6429 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: 7.66736e-07  Sterimol/B1: 2.0978  Sterimol/B2: 2.10227  Sterimol/B3: 2.42484
  Sterimol/B4: 5.05653  Sterimol/L: 13.4197 
 
 Surface and Volume Properties
  Accessible surface: 394.818  Positive charged surface: 182.418  Negative charged surface: 201.329  Volume: 192.125
  Hydrophobic surface: 332.922  Hydrophilic surface: 61.896
 
 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.