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PUBCHEM-ZINC05495241

 MMsINC code: MMs03286239
Type: Neutral
Formula: C13H14O
SMILES:   O=C(\C=C\c1cc2CCCc2cc1)C
InChI:   InChI=1/C13H14O/c1-10(14)5-6-11-7-8-12-3-2-4-13(12)9-11/h5-9H,2-4H2,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.254 g/mol  logS: -3.56399  SlogP: 2.77744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203894  Sterimol/B1: 2.65585  Sterimol/B2: 2.83174  Sterimol/B3: 3.84946
  Sterimol/B4: 4.01499  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 419.673  Positive charged surface: 255.526  Negative charged surface: 164.148  Volume: 199.875
  Hydrophobic surface: 379.699  Hydrophilic surface: 39.974
 
 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.