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PUBCHEM-ZINC03742584

 MMsINC code: MMs03067484
Type: Neutral
Formula: C19H18FNO2
SMILES:   Fc1cc(ccc1)-c1[nH]c2c(cccc2C(C)C)c1CC(O)=O
InChI:   InChI=1/C19H18FNO2/c1-11(2)14-7-4-8-15-16(10-17(22)23)18(21-19(14)15)12-5-3-6-13(20)9-12/h3-9,11,21H,10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.356 g/mol  logS: -5.58672  SlogP: 4.72447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845232  Sterimol/B1: 2.28773  Sterimol/B2: 4.36967  Sterimol/B3: 4.83627
  Sterimol/B4: 6.35899  Sterimol/L: 13.6193 
 
 Surface and Volume Properties
  Accessible surface: 545.723  Positive charged surface: 306.438  Negative charged surface: 235.424  Volume: 298.875
  Hydrophobic surface: 409.9  Hydrophilic surface: 135.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03067485
PUBCHEM-ZINC03742584