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PUBCHEM-ZINC04521571

 MMsINC code: MMs03127838
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C1N(CCC1)CCO
InChI:   InChI=1/C6H11NO2/c8-5-4-7-3-1-2-6(7)9/h8H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.31289  SlogP: -0.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195776  Sterimol/B1: 2.43098  Sterimol/B2: 3.01846  Sterimol/B3: 3.2121
  Sterimol/B4: 4.82476  Sterimol/L: 9.24053 
 
 Surface and Volume Properties
  Accessible surface: 311.791  Positive charged surface: 247.885  Negative charged surface: 63.9055  Volume: 131
  Hydrophobic surface: 227.919  Hydrophilic surface: 83.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.