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PUBCHEM-ZINC05819746

 MMsINC code: MMs03398853
Type: Neutral
Formula: C11H18O
SMILES:   O=C/1CCCC\C\1=C/CCCC
InChI:   InChI=1/C11H18O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.93344  SlogP: 3.2461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627007  Sterimol/B1: 2.54283  Sterimol/B2: 3.72197  Sterimol/B3: 3.90953
  Sterimol/B4: 4.22034  Sterimol/L: 13.4481 
 
 Surface and Volume Properties
  Accessible surface: 408.469  Positive charged surface: 298.718  Negative charged surface: 109.751  Volume: 190.5
  Hydrophobic surface: 335.473  Hydrophilic surface: 72.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.