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PUBCHEM-ZINC02046049

 MMsINC code: MMs02864849
Type: Neutral
Formula: C9H9NO
SMILES:   O1CCN=C1c1ccccc1
InChI:   InChI=1/C9H9NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -2.01022  SlogP: 1.4634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251204  Sterimol/B1: 2.64998  Sterimol/B2: 2.7165  Sterimol/B3: 3.61479
  Sterimol/B4: 3.64581  Sterimol/L: 11.1134 
 
 Surface and Volume Properties
  Accessible surface: 344.813  Positive charged surface: 230.405  Negative charged surface: 114.408  Volume: 151.625
  Hydrophobic surface: 313.692  Hydrophilic surface: 31.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.