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PUBCHEM-ZINC05858640

 MMsINC code: MMs03421179
Type: Neutral
Formula: C8H12O2
SMILES:   O(CC)C=1C(=O)CCC=1C
InChI:   InChI=1/C8H12O2/c1-3-10-8-6(2)4-5-7(8)9/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.77096  SlogP: 1.6598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796466  Sterimol/B1: 2.43162  Sterimol/B2: 2.92313  Sterimol/B3: 4.22548
  Sterimol/B4: 4.29816  Sterimol/L: 10.3567 
 
 Surface and Volume Properties
  Accessible surface: 343.55  Positive charged surface: 241.407  Negative charged surface: 102.143  Volume: 149.375
  Hydrophobic surface: 269.735  Hydrophilic surface: 73.815
 
 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.