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NCID-ZINC01666934

 MMsINC code: MMs02303070
Type: Neutral
Formula: C8H17NO2
SMILES:   O=[N+]([O-])C(CCCCCC)C
InChI:   InChI=1/C8H17NO2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -3.26832  SlogP: 2.622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625874  Sterimol/B1: 2.81295  Sterimol/B2: 3.37121  Sterimol/B3: 3.5111
  Sterimol/B4: 4.02855  Sterimol/L: 13.4772 
 
 Surface and Volume Properties
  Accessible surface: 395.479  Positive charged surface: 261.363  Negative charged surface: 134.116  Volume: 172.625
  Hydrophobic surface: 278.229  Hydrophilic surface: 117.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.