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MAYBRIDGE-ZINC00160091

 MMsINC code: MMs02143952
Type: Neutral
Formula: C8H9NO
SMILES:   O\N=C(/C)\c1ccccc1
InChI:   InChI=1/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -1.51237  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721232  Sterimol/B1: 2.18311  Sterimol/B2: 2.53125  Sterimol/B3: 2.87596
  Sterimol/B4: 5.52546  Sterimol/L: 10.0478 
 
 Surface and Volume Properties
  Accessible surface: 324.641  Positive charged surface: 191.266  Negative charged surface: 133.375  Volume: 142.125
  Hydrophobic surface: 251.341  Hydrophilic surface: 73.3
 
 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.