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PUBCHEM-ZINC05456990

 MMsINC code: MMs03275106
Type: Neutral
Formula: C8H18N2O2
SMILES:   O([N+]([O-])=NCCCC)CCCC
InChI:   InChI=1/C8H18N2O2/c1-3-5-7-9-10(11)12-8-6-4-2/h3-8H2,1-2H3/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -2.18443  SlogP: 2.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476434  Sterimol/B1: 2.44718  Sterimol/B2: 2.45325  Sterimol/B3: 3.7082
  Sterimol/B4: 6.33224  Sterimol/L: 14.5763 
 
 Surface and Volume Properties
  Accessible surface: 441.583  Positive charged surface: 319.285  Negative charged surface: 122.298  Volume: 187.625
  Hydrophobic surface: 332.499  Hydrophilic surface: 109.084
 
 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: no related molecules available.