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PUBCHEM-ZINC02559108

 MMsINC code: MMs02900945
Type: Neutral
Formula: C11H14O
SMILES:   OCCC\C=C\c1ccccc1
InChI:   InChI=1/C11H14O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.37231  SlogP: 2.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033241  Sterimol/B1: 2.56984  Sterimol/B2: 3.44191  Sterimol/B3: 3.4679
  Sterimol/B4: 4.30273  Sterimol/L: 14.3353 
 
 Surface and Volume Properties
  Accessible surface: 407.131  Positive charged surface: 258.08  Negative charged surface: 149.051  Volume: 182.125
  Hydrophobic surface: 343.349  Hydrophilic surface: 63.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.