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PUBCHEM-ZINC05842885

 MMsINC code: MMs03411778
Type: Neutral
Formula: C6H11NO
SMILES:   O=C1NC(C1)CCC
InChI:   InChI=1/C6H11NO/c1-2-3-5-4-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.30923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.83807  SlogP: 0.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130808  Sterimol/B1: 2.5378  Sterimol/B2: 2.99098  Sterimol/B3: 3.42075
  Sterimol/B4: 3.43598  Sterimol/L: 10.6043 
 
 Surface and Volume Properties
  Accessible surface: 305.179  Positive charged surface: 177.287  Negative charged surface: 73.3794  Volume: 121.25
  Hydrophobic surface: 191.838  Hydrophilic surface: 113.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.