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ACROSORGANICS-ZINC00164473

 MMsINC code: MMs00006162
Type: Neutral
Formula: C5H7NO2
SMILES:   O(C(=O)CC#N)CC
InChI:   InChI=1/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.17988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: -0.58521  SlogP: 0.463184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0545472  Sterimol/B1: 2.37491  Sterimol/B2: 2.37524  Sterimol/B3: 2.45428
  Sterimol/B4: 3.46777  Sterimol/L: 11.2942 
 
 Surface and Volume Properties
  Accessible surface: 303.095  Positive charged surface: 200.529  Negative charged surface: 102.566  Volume: 112.75
  Hydrophobic surface: 155.353  Hydrophilic surface: 147.742
 
 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.