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NCID-ZINC05395451

MMsINC code: MMs02458699

Type: Neutral
Formula: C16H14O3
SMILES:   O1C(=CC(OC)=CC1=O)\C=C/C=C\c1ccccc1
InChI:   InChI=1/C16H14O3/c1-18-15-11-14(19-16(17)12-15)10-6-5-9-13-7-3-2-4-8-13/h2-12H,1H3/b9-5-,10-6-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -5.0378  SlogP: 3.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200337  Sterimol/B1: 2.64072  Sterimol/B2: 3.05066  Sterimol/B3: 3.61587
  Sterimol/B4: 4.74368  Sterimol/L: 16.755 
 
 Surface and Volume Properties
  Accessible surface: 489.956  Positive charged surface: 289.83  Negative charged surface: 200.126  Volume: 251.625
  Hydrophobic surface: 426.983  Hydrophilic surface: 62.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.