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PUBCHEM-ZINC05158440

MMsINC code: MMs03214689

Type: Neutral
Formula: C10H10O2
SMILES:   OC1=CC=CC(=CC1=O)C(C)=C
InChI:   InChI=1/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.72539  SlogP: 2.0697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0841781  Sterimol/B1: 2.51373  Sterimol/B2: 3.48935  Sterimol/B3: 3.97307
  Sterimol/B4: 5.00178  Sterimol/L: 11.2282 
 
 Surface and Volume Properties
  Accessible surface: 355.333  Positive charged surface: 189.884  Negative charged surface: 163.379  Volume: 164.625
  Hydrophobic surface: 233.559  Hydrophilic surface: 121.774
 
 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.