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PUBCHEM-ZINC05733390

 MMsINC code: MMs03364268
Type: Ionized
Formula: C7H9F3NO3-
SMILES:   FC(F)(F)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C7H10F3NO3/c1-3(2)4(5(12)13)11-6(14)7(8,9)10/h3-4H,1-2H3,(H,11,14)(H,12,13)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.147 g/mol  logS: -1.83314  SlogP: -0.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135448  Sterimol/B1: 2.18216  Sterimol/B2: 2.75568  Sterimol/B3: 3.54318
  Sterimol/B4: 6.22668  Sterimol/L: 10.6579 
 
 Surface and Volume Properties
  Accessible surface: 365.431  Positive charged surface: 143.203  Negative charged surface: 222.228  Volume: 164.625
  Hydrophobic surface: 111.98  Hydrophilic surface: 253.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03364267
PUBCHEM-ZINC05733390