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PUBCHEM-ZINC02044005

 MMsINC code: MMs02864233
Type: Neutral
Formula: C8H12O
SMILES:   O=C/1CCCC\C\1=C/C
InChI:   InChI=1/C8H12O/c1-2-7-5-3-4-6-8(7)9/h2H,3-6H2,1H3/b7-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.38778  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127735  Sterimol/B1: 2.73323  Sterimol/B2: 3.19677  Sterimol/B3: 3.72103
  Sterimol/B4: 4.39463  Sterimol/L: 9.91403 
 
 Surface and Volume Properties
  Accessible surface: 313.65  Positive charged surface: 209.966  Negative charged surface: 103.684  Volume: 140.125
  Hydrophobic surface: 258.688  Hydrophilic surface: 54.962
 
 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.