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PUBCHEM-ZINC06891814

 MMsINC code: MMs03892686
Type: Neutral
Formula: C13H11F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)-c1oc(nn1)CC(OCC)=O
InChI:   InChI=1/C13H11F3N2O3/c1-2-20-11(19)7-10-17-18-12(21-10)8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.236 g/mol  logS: -5.01069  SlogP: 3.17247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366544  Sterimol/B1: 2.82706  Sterimol/B2: 2.96692  Sterimol/B3: 3.82081
  Sterimol/B4: 5.08655  Sterimol/L: 17.3506 
 
 Surface and Volume Properties
  Accessible surface: 523.036  Positive charged surface: 259.422  Negative charged surface: 263.614  Volume: 244.625
  Hydrophobic surface: 290.388  Hydrophilic surface: 232.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.