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PUBCHEM-ZINC02042063

 MMsINC code: MMs02863370
Type: Neutral
Formula: C6H9NO2
SMILES:   O(C(=O)C(C#N)C)CC
InChI:   InChI=1/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.37588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.78698  SlogP: 0.709184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794835  Sterimol/B1: 2.90941  Sterimol/B2: 2.94656  Sterimol/B3: 3.0173
  Sterimol/B4: 4.14817  Sterimol/L: 11.1133 
 
 Surface and Volume Properties
  Accessible surface: 329.745  Positive charged surface: 210.132  Negative charged surface: 119.613  Volume: 130.75
  Hydrophobic surface: 179.151  Hydrophilic surface: 150.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.