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PUBCHEM-ZINC02549243

 MMsINC code: MMs02899452
Type: Neutral
Formula: C19H18O
SMILES:   O=C(\C=C\c1cc(ccc1)C)\C=C\c1cc(ccc1)C
InChI:   InChI=1/C19H18O/c1-15-5-3-7-17(13-15)9-11-19(20)12-10-18-8-4-6-16(2)14-18/h3-14H,1-2H3/b11-9+,12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.352 g/mol  logS: -5.41717  SlogP: 4.59914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00312643  Sterimol/B1: 2.51226  Sterimol/B2: 2.51259  Sterimol/B3: 3.01093
  Sterimol/B4: 5.39271  Sterimol/L: 19.3296 
 
 Surface and Volume Properties
  Accessible surface: 559.461  Positive charged surface: 292.021  Negative charged surface: 267.44  Volume: 286.75
  Hydrophobic surface: 524.335  Hydrophilic surface: 35.126
 
 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.