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CHEMBLOCK-ZINC02707817

MMsINC code: MMs00533362

Type: Ionized
Formula: C12H9F3NO3-
SMILES:   FC(F)(F)c1cc(NC(=O)\C(=C\C(=O)[O-])\C)ccc1
InChI:   InChI=1/C12H10F3NO3/c1-7(5-10(17)18)11(19)16-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)/p-1/b7-5-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.202 g/mol  logS: -3.42258  SlogP: 1.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137631  Sterimol/B1: 2.58154  Sterimol/B2: 2.58592  Sterimol/B3: 3.54769
  Sterimol/B4: 6.44084  Sterimol/L: 13.6058 
 
 Surface and Volume Properties
  Accessible surface: 446.88  Positive charged surface: 174.263  Negative charged surface: 272.617  Volume: 218.5
  Hydrophobic surface: 225.17  Hydrophilic surface: 221.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00533361
CHEMBLOCK-ZINC02707817