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PUBCHEM-ZINC04794427

 MMsINC code: MMs03172055
Type: Neutral
Formula: C8H12O2
SMILES:   O(CC)C1=CCCCC1=O
InChI:   InChI=1/C8H12O2/c1-2-10-8-6-4-3-5-7(8)9/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.95578  SlogP: 1.6598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658072  Sterimol/B1: 2.88717  Sterimol/B2: 2.94783  Sterimol/B3: 3.99284
  Sterimol/B4: 4.09587  Sterimol/L: 11.1264 
 
 Surface and Volume Properties
  Accessible surface: 339.105  Positive charged surface: 237.406  Negative charged surface: 101.699  Volume: 146.75
  Hydrophobic surface: 253.773  Hydrophilic surface: 85.332
 
 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.