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PUBCHEM-ZINC03096944

MMsINC code: MMs02993076

Type: Neutral
Formula: C6H14N2O2
SMILES:   ONC1CCCCC1NO
InChI:   InChI=1/C6H14N2O2/c9-7-5-3-1-2-4-6(5)8-10/h5-10H,1-4H2/t5-,6-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.46404  SlogP: 0.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216832  Sterimol/B1: 2.97632  Sterimol/B2: 3.20792  Sterimol/B3: 3.56744
  Sterimol/B4: 4.32739  Sterimol/L: 9.28142 
 
 Surface and Volume Properties
  Accessible surface: 333.755  Positive charged surface: 258.742  Negative charged surface: 75.0133  Volume: 144
  Hydrophobic surface: 181.776  Hydrophilic surface: 151.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.