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PUBCHEM-ZINC05901573

 MMsINC code: MMs03436316
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)CC(C#N)c1ccccc1
InChI:   InChI=1/C10H9NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.5496  SlogP: 1.76848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128513  Sterimol/B1: 2.71962  Sterimol/B2: 3.56778  Sterimol/B3: 3.99538
  Sterimol/B4: 5.09316  Sterimol/L: 12.1313 
 
 Surface and Volume Properties
  Accessible surface: 371.289  Positive charged surface: 187.974  Negative charged surface: 183.316  Volume: 169.875
  Hydrophobic surface: 220.601  Hydrophilic surface: 150.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03436317
PUBCHEM-ZINC05901573