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PUBCHEM-ZINC05881075

 MMsINC code: MMs03426608
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O1CCNC1(CCC[NH+]1CCOCC1)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/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -0.60065  SlogP: -0.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107017  Sterimol/B1: 2.11814  Sterimol/B2: 2.57521  Sterimol/B3: 5.07429
  Sterimol/B4: 5.20198  Sterimol/L: 14.0569 
 
 Surface and Volume Properties
  Accessible surface: 460.291  Positive charged surface: 411.456  Negative charged surface: 48.8356  Volume: 229
  Hydrophobic surface: 375.99  Hydrophilic surface: 84.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03426607
PUBCHEM-ZINC05881075