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PUBCHEM-ZINC04202736

 MMsINC code: MMs03098997
Type: Neutral
Formula: C10H9FO
SMILES:   Fc1cc2CC(=O)CCc2cc1
InChI:   InChI=1/C10H9FO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5H,2,4,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.179 g/mol  logS: -2.11203  SlogP: 1.88344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720906  Sterimol/B1: 2.71307  Sterimol/B2: 2.96462  Sterimol/B3: 3.15148
  Sterimol/B4: 4.74995  Sterimol/L: 10.1671 
 
 Surface and Volume Properties
  Accessible surface: 335.247  Positive charged surface: 189.564  Negative charged surface: 145.682  Volume: 154.375
  Hydrophobic surface: 291.273  Hydrophilic surface: 43.974
 
 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.