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PUBCHEM-ZINC05159371

 MMsINC code: MMs03215224
Type: Neutral
Formula: C12H14O
SMILES:   O=C(C\C=C(\C)/c1ccccc1)C
InChI:   InChI=1/C12H14O/c1-10(8-9-11(2)13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -2.72874  SlogP: 3.069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148255  Sterimol/B1: 3.10651  Sterimol/B2: 3.27909  Sterimol/B3: 3.34066
  Sterimol/B4: 6.31512  Sterimol/L: 11.1558 
 
 Surface and Volume Properties
  Accessible surface: 403.565  Positive charged surface: 249.779  Negative charged surface: 153.787  Volume: 192.625
  Hydrophobic surface: 361.711  Hydrophilic surface: 41.854
 
 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.