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PUBCHEM-ZINC05285853

 MMsINC code: MMs03233377
Type: Tautomer
Formula: C19H20O2
SMILES:   O=C(\C=C(\O)/c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C19H20O2/c1-12-5-13(2)8-16(7-12)18(20)11-19(21)17-9-14(3)6-15(4)10-17/h5-11,20H,1-4H3/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.367 g/mol  logS: -5.53327  SlogP: 4.70208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104389  Sterimol/B1: 2.42066  Sterimol/B2: 3.02137  Sterimol/B3: 6.29556
  Sterimol/B4: 7.44321  Sterimol/L: 15.2463 
 
 Surface and Volume Properties
  Accessible surface: 557.168  Positive charged surface: 342.963  Negative charged surface: 214.204  Volume: 297.625
  Hydrophobic surface: 499.154  Hydrophilic surface: 58.014
 
 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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Parent related molecule:


MMs03233375
PUBCHEM-ZINC05285853