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ACROSORGANICS-ZINC02471164

 MMsINC code: MMs00013629
Type: Neutral
Formula: C8H18N2O2
SMILES:   O1CCNCCOCCNCC1
InChI:   InChI=1/C8H18N2O2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.44146  SlogP: -0.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184431  Sterimol/B1: 2.45024  Sterimol/B2: 3.21992  Sterimol/B3: 3.54578
  Sterimol/B4: 5.74583  Sterimol/L: 9.34774 
 
 Surface and Volume Properties
  Accessible surface: 365.095  Positive charged surface: 336.63  Negative charged surface: 28.4656  Volume: 182.75
  Hydrophobic surface: 306.211  Hydrophilic surface: 58.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00013630
ACROSORGANICS-ZINC02471164