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PUBCHEM-ZINC03625884

 MMsINC code: MMs03025817
Type: Neutral
Formula: C4H6F3NO
SMILES:   FC(F)(F)C1OCCN1
InChI:   InChI=1/C4H6F3NO/c5-4(6,7)3-8-1-2-9-3/h3,8H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.092 g/mol  logS: -0.61268  SlogP: 0.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185764  Sterimol/B1: 2.61305  Sterimol/B2: 2.89672  Sterimol/B3: 3.04035
  Sterimol/B4: 3.64274  Sterimol/L: 7.90654 
 
 Surface and Volume Properties
  Accessible surface: 278.063  Positive charged surface: 156.234  Negative charged surface: 121.829  Volume: 104.5
  Hydrophobic surface: 129.511  Hydrophilic surface: 148.552
 
 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.