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PUBCHEM-ZINC05472190

 MMsINC code: MMs03279354
Type: Neutral
Formula: C11H14O
SMILES:   O(\C=C\Cc1ccccc1)CC
InChI:   InChI=1/C11H14O/c1-2-12-10-6-9-11-7-4-3-5-8-11/h3-8,10H,2,9H2,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.04055  SlogP: 2.77927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861847  Sterimol/B1: 2.3337  Sterimol/B2: 3.78016  Sterimol/B3: 3.9751
  Sterimol/B4: 4.4033  Sterimol/L: 13.7804 
 
 Surface and Volume Properties
  Accessible surface: 406.499  Positive charged surface: 269.076  Negative charged surface: 137.423  Volume: 185.5
  Hydrophobic surface: 364.915  Hydrophilic surface: 41.584
 
 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.