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ALFAAESAR-ZINC01635610

 MMsINC code: MMs00021563
Type: Neutral
Formula: C9H9NO
SMILES:   Oc1ccc(cc1)CCC#N
InChI:   InChI=1/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.31725  SlogP: 1.84835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631854  Sterimol/B1: 2.42375  Sterimol/B2: 2.53184  Sterimol/B3: 2.89815
  Sterimol/B4: 4.82095  Sterimol/L: 12.6815 
 
 Surface and Volume Properties
  Accessible surface: 350.166  Positive charged surface: 209.344  Negative charged surface: 140.822  Volume: 152.125
  Hydrophobic surface: 216.479  Hydrophilic surface: 133.687
 
 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.