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PUBCHEM-ZINC05956404

 MMsINC code: MMs03459652
Type: Neutral
Formula: C14H12O2
SMILES:   O(C(=O)\C=C/c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C14H12O2/c1-16-14(15)9-7-11-6-8-12-4-2-3-5-13(12)10-11/h2-10H,1H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.248 g/mol  logS: -4.15031  SlogP: 3.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949775  Sterimol/B1: 2.42594  Sterimol/B2: 2.53157  Sterimol/B3: 3.82485
  Sterimol/B4: 6.84442  Sterimol/L: 12.2341 
 
 Surface and Volume Properties
  Accessible surface: 429.564  Positive charged surface: 261.049  Negative charged surface: 159.77  Volume: 214.625
  Hydrophobic surface: 403.222  Hydrophilic surface: 26.342
 
 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.