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PUBCHEM-ZINC05132076

 MMsINC code: MMs03207036
Type: Neutral
Formula: C11H14O
SMILES:   O(\C(=C(\C)/c1ccccc1)\C)C
InChI:   InChI=1/C11H14O/c1-9(10(2)12-3)11-7-5-4-6-8-11/h4-8H,1-3H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -1.97498  SlogP: 3.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145113  Sterimol/B1: 2.13375  Sterimol/B2: 2.59849  Sterimol/B3: 3.91558
  Sterimol/B4: 5.75156  Sterimol/L: 12.1356 
 
 Surface and Volume Properties
  Accessible surface: 382.248  Positive charged surface: 258.454  Negative charged surface: 123.793  Volume: 184.25
  Hydrophobic surface: 375.119  Hydrophilic surface: 7.129
 
 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.