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NCID-ZINC01568176

 MMsINC code: MMs02229125
Type: Ionized
Formula: C7H9F3NO3-
SMILES:   FC(F)(F)C(=O)NC(CCC)C(=O)[O-]
InChI:   InChI=1/C7H10F3NO3/c1-2-3-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(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)=51.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.147 g/mol  logS: -2.14659  SlogP: 0.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138453  Sterimol/B1: 2.57997  Sterimol/B2: 2.64139  Sterimol/B3: 3.59065
  Sterimol/B4: 6.54331  Sterimol/L: 10.8757 
 
 Surface and Volume Properties
  Accessible surface: 377.72  Positive charged surface: 156.888  Negative charged surface: 220.832  Volume: 163.125
  Hydrophobic surface: 126.282  Hydrophilic surface: 251.438
 
 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:


MMs02229124
NCID-ZINC01568176