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ACROSORGANICS-ZINC02379536

 MMsINC code: MMs00013424
Type: Neutral
Formula: C8H7NO
SMILES:   OCc1cc(ccc1)C#N
InChI:   InChI=1/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.15 g/mol  logS: -1.50683  SlogP: 1.31698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478842  Sterimol/B1: 2.3815  Sterimol/B2: 2.52804  Sterimol/B3: 2.73828
  Sterimol/B4: 6.07931  Sterimol/L: 10.3367 
 
 Surface and Volume Properties
  Accessible surface: 326.376  Positive charged surface: 186.559  Negative charged surface: 139.817  Volume: 137.5
  Hydrophobic surface: 182.927  Hydrophilic surface: 143.449
 
 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.