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APOLLO-ZINC01260111

 MMsINC code: MMs00049132
Type: Neutral
Formula: C13H9FO
SMILES:   Fc1cc(ccc1)-c1ccccc1C=O
InChI:   InChI=1/C13H9FO/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0901 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: 0.0697624  Sterimol/B1: 2.72847  Sterimol/B2: 2.83081  Sterimol/B3: 3.52565
  Sterimol/B4: 5.19768  Sterimol/L: 12.1582 
 
 Surface and Volume Properties
  Accessible surface: 390.843  Positive charged surface: 188.086  Negative charged surface: 198.574  Volume: 191.375
  Hydrophobic surface: 336.44  Hydrophilic surface: 54.403
 
 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.