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PUBCHEM-ZINC04203727

 MMsINC code: MMs03099747
Type: Neutral
Formula: C6H11NO2
SMILES:   O1CCN(CC1)CC=O
InChI:   InChI=1/C6H11NO2/c8-4-1-7-2-5-9-6-3-7/h4H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.18754  SlogP: -0.4825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177974  Sterimol/B1: 2.44004  Sterimol/B2: 2.79399  Sterimol/B3: 3.20252
  Sterimol/B4: 5.20332  Sterimol/L: 9.62103 
 
 Surface and Volume Properties
  Accessible surface: 306.796  Positive charged surface: 254.06  Negative charged surface: 52.7368  Volume: 129.5
  Hydrophobic surface: 233.316  Hydrophilic surface: 73.48
 
 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.