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APOLLO-ZINC02382208

 MMsINC code: MMs00051788
Type: Neutral
Formula: C9H9FO2
SMILES:   Fc1cc(CC(O)=O)c(cc1)C
InChI:   InChI=1/C9H9FO2/c1-6-2-3-8(10)4-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.167 g/mol  logS: -2.18465  SlogP: 1.76119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125483  Sterimol/B1: 2.33656  Sterimol/B2: 2.64013  Sterimol/B3: 3.51983
  Sterimol/B4: 6.09996  Sterimol/L: 10.6312 
 
 Surface and Volume Properties
  Accessible surface: 342.72  Positive charged surface: 185.987  Negative charged surface: 156.734  Volume: 155.625
  Hydrophobic surface: 254.339  Hydrophilic surface: 88.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00051789
APOLLO-ZINC02382208