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SIAL-ZINC02163720

 MMsINC code: MMs03913933
Type: Ionized
Formula: C6H4F3NO5-2
SMILES:   FC(F)(F)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H6F3NO5/c7-6(8,9)5(15)10-2(4(13)14)1-3(11)12/h2H,1H2,(H,10,15)(H,11,12)(H,13,14)/p-2/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.094 g/mol  logS: -1.2406  SlogP: -2.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178891  Sterimol/B1: 2.55272  Sterimol/B2: 3.79809  Sterimol/B3: 3.90966
  Sterimol/B4: 4.90865  Sterimol/L: 9.66943 
 
 Surface and Volume Properties
  Accessible surface: 348.887  Positive charged surface: 86.3454  Negative charged surface: 262.541  Volume: 150.75
  Hydrophobic surface: 40.3234  Hydrophilic surface: 308.5636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03913932
SIAL-ZINC02163720