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PUBCHEM-ZINC06058441

 MMsINC code: MMs03517320
Type: Neutral
Formula: C10H7FO3
SMILES:   Fc1ccc(cc1)C(=O)\C=C/C(O)=O
InChI:   InChI=1/C10H7FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.161 g/mol  logS: -2.48643  SlogP: 1.6492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152268  Sterimol/B1: 2.13691  Sterimol/B2: 2.44066  Sterimol/B3: 2.88035
  Sterimol/B4: 4.89878  Sterimol/L: 12.9937 
 
 Surface and Volume Properties
  Accessible surface: 366.796  Positive charged surface: 174.258  Negative charged surface: 192.538  Volume: 167.5
  Hydrophobic surface: 252.233  Hydrophilic surface: 114.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.