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PUBCHEM-ZINC06095706

 MMsINC code: MMs03541782
Type: Neutral
Formula: C11H10O
SMILES:   OC\C=C\C#Cc1ccccc1
InChI:   InChI=1/C11H10O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-4,6-8,12H,10H2/b6-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.2 g/mol  logS: -2.58996  SlogP: 1.58661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00884563  Sterimol/B1: 2.46951  Sterimol/B2: 2.70803  Sterimol/B3: 3.56726
  Sterimol/B4: 4.01635  Sterimol/L: 14.5112 
 
 Surface and Volume Properties
  Accessible surface: 409.271  Positive charged surface: 225.09  Negative charged surface: 184.181  Volume: 174.125
  Hydrophobic surface: 327.159  Hydrophilic surface: 82.112
 
 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.