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PUBCHEM-ZINC03101843

 MMsINC code: MMs02993908
Type: Neutral
Formula: C8H7NO
SMILES:   OCC#Cc1ncccc1
InChI:   InChI=1/C8H7NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.15 g/mol  logS: -0.97892  SlogP: 0.425408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102308  Sterimol/B1: 2.37328  Sterimol/B2: 2.37683  Sterimol/B3: 2.4338
  Sterimol/B4: 4.80628  Sterimol/L: 12.1788 
 
 Surface and Volume Properties
  Accessible surface: 341.659  Positive charged surface: 209.393  Negative charged surface: 132.266  Volume: 140.625
  Hydrophobic surface: 229.165  Hydrophilic surface: 112.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.