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PUBCHEM-ZINC06095944

 MMsINC code: MMs03542031
Type: Neutral
Formula: C8H9NO
SMILES:   O\N=C\Cc1ccccc1
InChI:   InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -1.26768  SlogP: 1.68907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11148  Sterimol/B1: 2.50189  Sterimol/B2: 3.53654  Sterimol/B3: 3.67244
  Sterimol/B4: 4.07952  Sterimol/L: 11.3765 
 
 Surface and Volume Properties
  Accessible surface: 338.169  Positive charged surface: 204.11  Negative charged surface: 134.059  Volume: 141.125
  Hydrophobic surface: 242.861  Hydrophilic surface: 95.308
 
 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.