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PUBCHEM-ZINC01845841

 MMsINC code: MMs02823903
Type: Neutral
Formula: C9H8
SMILES:   c1ccccc1C#CC
InChI:   InChI=1/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.163 g/mol  logS: -2.60749  SlogP: 2.05801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012208  Sterimol/B1: 2.37449  Sterimol/B2: 2.37562  Sterimol/B3: 3.62884
  Sterimol/B4: 3.62887  Sterimol/L: 11.3809 
 
 Surface and Volume Properties
  Accessible surface: 333.426  Positive charged surface: 172.339  Negative charged surface: 161.088  Volume: 141
  Hydrophobic surface: 307.523  Hydrophilic surface: 25.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.