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CHEMBLOCK-ZINC01301233

 MMsINC code: MMs00518139
Type: Neutral
Formula: C9H7NO2
SMILES:   OC(=O)c1ccccc1CC#N
InChI:   InChI=1/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -1.76668  SlogP: 1.45085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978433  Sterimol/B1: 2.63528  Sterimol/B2: 3.42911  Sterimol/B3: 3.77188
  Sterimol/B4: 5.02434  Sterimol/L: 9.22916 
 
 Surface and Volume Properties
  Accessible surface: 340.835  Positive charged surface: 187.966  Negative charged surface: 152.869  Volume: 151.75
  Hydrophobic surface: 190.372  Hydrophilic surface: 150.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00518140
CHEMBLOCK-ZINC01301233