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PUBCHEM-ZINC02585342

 MMsINC code: MMs02904984
Type: Neutral
Formula: C11H9FO
SMILES:   Fc1ccc(cc1)\C=C\C=C\C=O
InChI:   InChI=1/C11H9FO/c12-11-7-5-10(6-8-11)4-2-1-3-9-13/h1-9H/b3-1+,4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.19 g/mol  logS: -3.32451  SlogP: 2.594  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.75246e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 2.54353
  Sterimol/B4: 5.26929  Sterimol/L: 14.156 
 
 Surface and Volume Properties
  Accessible surface: 386.514  Positive charged surface: 184.186  Negative charged surface: 202.328  Volume: 176.375
  Hydrophobic surface: 317.528  Hydrophilic surface: 68.986
 
 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.