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PUBCHEM-ZINC04530163

 MMsINC code: MMs03129353
Type: Neutral
Formula: C8H10O2
SMILES:   O=C(C)C=1CCC=1C(=O)C
InChI:   InChI=1/C8H10O2/c1-5(9)7-3-4-8(7)6(2)10/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -0.70564  SlogP: 1.2548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058736  Sterimol/B1: 2.40104  Sterimol/B2: 2.51232  Sterimol/B3: 3.25196
  Sterimol/B4: 4.1913  Sterimol/L: 10.2973 
 
 Surface and Volume Properties
  Accessible surface: 331.432  Positive charged surface: 150.569  Negative charged surface: 105.986  Volume: 142.75
  Hydrophobic surface: 251.491  Hydrophilic surface: 79.941
 
 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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Ions/Tautomers related molecules: no related molecules available.