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PUBCHEM-ZINC05997859

 MMsINC code: MMs03481884
Type: Neutral
Formula: C6H11NO2
SMILES:   O(CCC#N)CCOC
InChI:   InChI=1/C6H11NO2/c1-8-5-6-9-4-2-3-7/h2,4-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.13511  SlogP: 0.563084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590517  Sterimol/B1: 2.33037  Sterimol/B2: 2.49877  Sterimol/B3: 3.03
  Sterimol/B4: 4.39643  Sterimol/L: 12.9308 
 
 Surface and Volume Properties
  Accessible surface: 354.427  Positive charged surface: 291.774  Negative charged surface: 62.6527  Volume: 136.875
  Hydrophobic surface: 259.229  Hydrophilic surface: 95.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.