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NCID-ZINC05352827

 MMsINC code: MMs02454486
Type: Neutral
Formula: C8H12F3NO4
SMILES:   FC(F)(F)C(=O)NC1CC(OC(C)C1O)O
InChI:   InChI=1/C8H12F3NO4/c1-3-6(14)4(2-5(13)16-3)12-7(15)8(9,10)11/h3-6,13-14H,2H2,1H3,(H,12,15)/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.181 g/mol  logS: -1.14221  SlogP: -0.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157295  Sterimol/B1: 2.26933  Sterimol/B2: 3.3375  Sterimol/B3: 4.36244
  Sterimol/B4: 5.62579  Sterimol/L: 11.2151 
 
 Surface and Volume Properties
  Accessible surface: 398.919  Positive charged surface: 202.974  Negative charged surface: 195.945  Volume: 185.125
  Hydrophobic surface: 119.807  Hydrophilic surface: 279.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.