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PUBCHEM-ZINC02031533

 MMsINC code: MMs02858957
Type: Neutral
Formula: C6H13NO2
SMILES:   O=[N+]([O-])CCCCCC
InChI:   InChI=1/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -2.42589  SlogP: 1.8434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659752  Sterimol/B1: 2.48032  Sterimol/B2: 2.59798  Sterimol/B3: 2.89613
  Sterimol/B4: 3.09635  Sterimol/L: 12.5548 
 
 Surface and Volume Properties
  Accessible surface: 338.405  Positive charged surface: 216.263  Negative charged surface: 122.142  Volume: 138
  Hydrophobic surface: 229.948  Hydrophilic surface: 108.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.