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NCID-ZINC05600203

 MMsINC code: MMs02478873
Type: Neutral
Formula: C7H8F3NO2
SMILES:   FC(F)(F)C(=O)NC1CCCC1=O
InChI:   InChI=1/C7H8F3NO2/c8-7(9,10)6(13)11-4-2-1-3-5(4)12/h4H,1-3H2,(H,11,13)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.14 g/mol  logS: -1.61175  SlogP: 1.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151606  Sterimol/B1: 2.67087  Sterimol/B2: 2.84297  Sterimol/B3: 3.81278
  Sterimol/B4: 4.78058  Sterimol/L: 10.6425 
 
 Surface and Volume Properties
  Accessible surface: 350.282  Positive charged surface: 157.728  Negative charged surface: 192.554  Volume: 149
  Hydrophobic surface: 157.24  Hydrophilic surface: 193.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.