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ACROSORGANICS-ZINC00157314

 MMsINC code: MMs00005629
Type: Neutral
Formula: C7H5NO2
SMILES:   o1cccc1C(=O)CC#N
InChI:   InChI=1/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.122 g/mol  logS: -1.70065  SlogP: 1.37598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190319  Sterimol/B1: 2.37357  Sterimol/B2: 2.37653  Sterimol/B3: 3.33097
  Sterimol/B4: 3.63048  Sterimol/L: 11.4617 
 
 Surface and Volume Properties
  Accessible surface: 314.154  Positive charged surface: 156.619  Negative charged surface: 157.535  Volume: 126.5
  Hydrophobic surface: 189.909  Hydrophilic surface: 124.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.