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PUBCHEM-ZINC05881075

 MMsINC code: MMs03426607
Type: Neutral
Formula: C11H22N2O2
SMILES:   O1CCNC1(CCCN1CCOCC1)C
InChI:   InChI=1/C11H22N2O2/c1-11(12-4-8-15-11)3-2-5-13-6-9-14-10-7-13/h12H,2-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -0.62504  SlogP: 0.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093719  Sterimol/B1: 1.969  Sterimol/B2: 2.96845  Sterimol/B3: 4.83536
  Sterimol/B4: 5.19389  Sterimol/L: 14.3129 
 
 Surface and Volume Properties
  Accessible surface: 452.85  Positive charged surface: 401.29  Negative charged surface: 51.5592  Volume: 225.75
  Hydrophobic surface: 390.292  Hydrophilic surface: 62.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03426608
PUBCHEM-ZINC05881075