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ASINEX-ZINC02893334

 MMsINC code: MMs00280366
Type: Tautomer
Formula: C10H7FO4
SMILES:   Fc1ccc(cc1)C(=O)\C=C(\O)/C(O)=O
InChI:   InChI=1/C10H7FO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.16 g/mol  logS: -2.16051  SlogP: 1.5349  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00872622  Sterimol/B1: 2.16591  Sterimol/B2: 2.46653  Sterimol/B3: 2.94055
  Sterimol/B4: 4.98866  Sterimol/L: 12.7065 
 
 Surface and Volume Properties
  Accessible surface: 379.289  Positive charged surface: 182.061  Negative charged surface: 197.229  Volume: 173.75
  Hydrophobic surface: 225.655  Hydrophilic surface: 153.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00280364
ASINEX-ZINC02893334