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ASINEX-ZINC04384202

 MMsINC code: MMs00328771
Type: Neutral
Formula: C11H8FNO3
SMILES:   Fc1ccccc1-c1noc(C)c1C(O)=O
InChI:   InChI=1/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.187 g/mol  logS: -3.00418  SlogP: 2.48732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840126  Sterimol/B1: 2.73041  Sterimol/B2: 3.52174  Sterimol/B3: 3.59832
  Sterimol/B4: 4.51348  Sterimol/L: 12.3992 
 
 Surface and Volume Properties
  Accessible surface: 403.94  Positive charged surface: 185.452  Negative charged surface: 218.488  Volume: 188.625
  Hydrophobic surface: 296.773  Hydrophilic surface: 107.167
 
 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


MMs00328772
ASINEX-ZINC04384202