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PUBCHEM-ZINC05285853

 MMsINC code: MMs03233376
Type: Tautomer
Formula: C19H20O2
SMILES:   O=C(CC(=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/h5-10H,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.367 g/mol  logS: -5.56664  SlogP: 4.37598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102961  Sterimol/B1: 1.969  Sterimol/B2: 2.5121  Sterimol/B3: 2.51446
  Sterimol/B4: 7.03126  Sterimol/L: 16.9755 
 
 Surface and Volume Properties
  Accessible surface: 565.149  Positive charged surface: 339.313  Negative charged surface: 225.836  Volume: 299
  Hydrophobic surface: 506.04  Hydrophilic surface: 59.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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