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KEYORGANICS-ZINC04092340

 MMsINC code: MMs02122554
Type: Neutral
Formula: C11H14F3NO2
SMILES:   FC(F)(F)C(O)CNC(CO)c1ccccc1
InChI:   InChI=1/C11H14F3NO2/c12-11(13,14)10(17)6-15-9(7-16)8-4-2-1-3-5-8/h1-5,9-10,15-17H,6-7H2/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.232 g/mol  logS: -1.80329  SlogP: 1.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16145  Sterimol/B1: 2.3641  Sterimol/B2: 3.51019  Sterimol/B3: 4.1581
  Sterimol/B4: 5.51794  Sterimol/L: 13.4878 
 
 Surface and Volume Properties
  Accessible surface: 447.545  Positive charged surface: 237.268  Negative charged surface: 210.278  Volume: 214.375
  Hydrophobic surface: 262.001  Hydrophilic surface: 185.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02122555
KEYORGANICS-ZINC04092340