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PUBCHEM-ZINC05515573

 MMsINC code: MMs03294663
Type: Neutral
Formula: C11H12O
SMILES:   OC(CC#Cc1ccccc1)C
InChI:   InChI=1/C11H12O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10,12H,6H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.216 g/mol  logS: -2.29327  SlogP: 1.80901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323159  Sterimol/B1: 2.38001  Sterimol/B2: 3.43134  Sterimol/B3: 3.68786
  Sterimol/B4: 3.91079  Sterimol/L: 13.5642 
 
 Surface and Volume Properties
  Accessible surface: 401.275  Positive charged surface: 244.91  Negative charged surface: 156.365  Volume: 178
  Hydrophobic surface: 321.784  Hydrophilic surface: 79.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.