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NCID-ZINC01718649

 MMsINC code: MMs02343946
Type: Neutral
Formula: C13H12O
SMILES:   O=C\C=C\C=C\C=C\c1ccccc1
InChI:   InChI=1/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h1-12H/b2-1+,8-3+,9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.238 g/mol  logS: -4.16225  SlogP: 3.0111  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.25272e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 3.41539
  Sterimol/B4: 4.44163  Sterimol/L: 16.255 
 
 Surface and Volume Properties
  Accessible surface: 450.44  Positive charged surface: 224.026  Negative charged surface: 226.414  Volume: 203.125
  Hydrophobic surface: 381.212  Hydrophilic surface: 69.228
 
 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.