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APOLLO-ZINC02525748

 MMsINC code: MMs00052813
Type: Neutral
Formula: C9H7FO
SMILES:   Fc1ccc(cc1)C#CCO
InChI:   InChI=1/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.152 g/mol  logS: -2.37912  SlogP: 1.16951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988982  Sterimol/B1: 2.3746  Sterimol/B2: 2.3755  Sterimol/B3: 2.45473
  Sterimol/B4: 4.94545  Sterimol/L: 12.5139 
 
 Surface and Volume Properties
  Accessible surface: 355.058  Positive charged surface: 187.378  Negative charged surface: 167.68  Volume: 148
  Hydrophobic surface: 262.575  Hydrophilic surface: 92.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.