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ACROSORGANICS-ZINC00331775

 MMsINC code: MMs00006712
Type: Neutral
Formula: C8H5NO2
SMILES:   OC(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)

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Potential Energy
Epot(MMFF94)=27.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.133 g/mol  logS: -1.70521  SlogP: 1.25648  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51509e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 2.58047
  Sterimol/B4: 4.87357  Sterimol/L: 11.7764 
 
 Surface and Volume Properties
  Accessible surface: 317.964  Positive charged surface: 157.171  Negative charged surface: 160.793  Volume: 137.875
  Hydrophobic surface: 146.211  Hydrophilic surface: 171.753
 
 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


MMs00006713
ACROSORGANICS-ZINC00331775