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PUBCHEM-ZINC02528233

 MMsINC code: MMs02893869
Type: Neutral
Formula: C13H14O
SMILES:   OC1(CCCC1)C#Cc1ccccc1
InChI:   InChI=1/C13H14O/c14-13(9-4-5-10-13)11-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.254 g/mol  logS: -3.04006  SlogP: 2.34321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831146  Sterimol/B1: 3.29301  Sterimol/B2: 3.57953  Sterimol/B3: 3.80602
  Sterimol/B4: 3.89179  Sterimol/L: 13.4485 
 
 Surface and Volume Properties
  Accessible surface: 432.774  Positive charged surface: 268.427  Negative charged surface: 164.347  Volume: 203.75
  Hydrophobic surface: 385.481  Hydrophilic surface: 47.293
 
 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.