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PUBCHEM-ZINC06228007

 MMsINC code: MMs03623024
Type: Neutral
Formula: C17H13FO
SMILES:   Fc1ccc(cc1)\C=C/C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H13FO/c18-16-10-6-15(7-11-16)9-13-17(19)12-8-14-4-2-1-3-5-14/h1-13H/b12-8+,13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.288 g/mol  logS: -4.76431  SlogP: 4.1214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277003  Sterimol/B1: 2.85219  Sterimol/B2: 3.11182  Sterimol/B3: 4.07736
  Sterimol/B4: 4.77096  Sterimol/L: 15.8984 
 
 Surface and Volume Properties
  Accessible surface: 495.559  Positive charged surface: 248.012  Negative charged surface: 247.547  Volume: 253
  Hydrophobic surface: 482.048  Hydrophilic surface: 13.511
 
 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.