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ACROSORGANICS-ZINC01693920

 MMsINC code: MMs00011225
Type: Neutral
Formula: C6H11NO
SMILES:   O=C1CCN(CC1)C
InChI:   InChI=1/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.55833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: 0.26754  SlogP: 0.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177364  Sterimol/B1: 2.68975  Sterimol/B2: 2.90577  Sterimol/B3: 3.61565
  Sterimol/B4: 3.61748  Sterimol/L: 8.99188 
 
 Surface and Volume Properties
  Accessible surface: 288.403  Positive charged surface: 232.316  Negative charged surface: 56.087  Volume: 120.625
  Hydrophobic surface: 241.272  Hydrophilic surface: 47.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00011226
ACROSORGANICS-ZINC01693920