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ACROSORGANICS-ZINC00388758

 MMsINC code: MMs00007133
Type: Neutral
Formula: C7H5NO
SMILES:   Oc1cc(ccc1)C#N
InChI:   InChI=1/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.123 g/mol  logS: -1.37386  SlogP: 1.26388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116242  Sterimol/B1: 2.13611  Sterimol/B2: 2.25296  Sterimol/B3: 2.55088
  Sterimol/B4: 5.29918  Sterimol/L: 9.55337 
 
 Surface and Volume Properties
  Accessible surface: 295.179  Positive charged surface: 153.206  Negative charged surface: 141.973  Volume: 119.125
  Hydrophobic surface: 164.393  Hydrophilic surface: 130.786
 
 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.