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ACROSORGANICS-ZINC03860617

MMsINC code: MMs00015492

Type: Neutral
Formula: C5H11NO
SMILES:   O1CCN(CC1)C
InChI:   InChI=1/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.22009  SlogP: -0.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187818  Sterimol/B1: 2.45184  Sterimol/B2: 2.94353  Sterimol/B3: 3.57742
  Sterimol/B4: 3.57874  Sterimol/L: 7.88499 
 
 Surface and Volume Properties
  Accessible surface: 276.801  Positive charged surface: 259.861  Negative charged surface: 16.9397  Volume: 112.125
  Hydrophobic surface: 259.861  Hydrophilic surface: 16.94
 
 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


MMs00015493
ACROSORGANICS-ZINC03860617