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PUBCHEM-ZINC06117186

 MMsINC code: MMs03546169
Type: Neutral
Formula: C17H12O2
SMILES:   OC(=O)C=C1c2c(C=Cc3c1cccc3)cccc2
InChI:   InChI=1/C17H12O2/c18-17(19)11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-11H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.281 g/mol  logS: -4.23937  SlogP: 3.50399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233869  Sterimol/B1: 3.11694  Sterimol/B2: 4.46398  Sterimol/B3: 4.49566
  Sterimol/B4: 5.70872  Sterimol/L: 11.6855 
 
 Surface and Volume Properties
  Accessible surface: 454.368  Positive charged surface: 259.11  Negative charged surface: 195.258  Volume: 243
  Hydrophobic surface: 374.683  Hydrophilic surface: 79.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.