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APOLLO-ZINC02169688

 MMsINC code: MMs00050998
Type: Neutral
Formula: C9H9FO3
SMILES:   Fc1cc(ccc1OC)CC(O)=O
InChI:   InChI=1/C9H9FO3/c1-13-8-3-2-6(4-7(8)10)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)=39.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.166 g/mol  logS: -1.76111  SlogP: 1.46137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719471  Sterimol/B1: 2.98348  Sterimol/B2: 3.06517  Sterimol/B3: 3.16256
  Sterimol/B4: 4.78709  Sterimol/L: 12.6584 
 
 Surface and Volume Properties
  Accessible surface: 372.209  Positive charged surface: 240.592  Negative charged surface: 131.617  Volume: 163.625
  Hydrophobic surface: 268.645  Hydrophilic surface: 103.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00050999
APOLLO-ZINC02169688