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PUBCHEM-ZINC05159275

 MMsINC code: MMs03215144
Type: Neutral
Formula: C10H9FO
SMILES:   Fc1ccccc1\C=C\C(=O)C
InChI:   InChI=1/C10H9FO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.179 g/mol  logS: -2.49795  SlogP: 2.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00900377  Sterimol/B1: 2.10063  Sterimol/B2: 2.51238  Sterimol/B3: 3.59379
  Sterimol/B4: 4.52863  Sterimol/L: 12.3271 
 
 Surface and Volume Properties
  Accessible surface: 361.899  Positive charged surface: 177.198  Negative charged surface: 184.701  Volume: 161.875
  Hydrophobic surface: 320.835  Hydrophilic surface: 41.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.