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PUBCHEM-ZINC05567243

 MMsINC code: MMs03308919
Type: Neutral
Formula: C9H13N2O2+
SMILES:   O1CC1Cn1cc[n+](c1)CC1OC1
InChI:   InChI=1/C9H13N2O2/c1-2-11(4-9-6-13-9)7-10(1)3-8-5-12-8/h1-2,7-9H,3-6H2/q+1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -0.33569  SlogP: 0.106  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668432  Sterimol/B1: 2.35557  Sterimol/B2: 2.72979  Sterimol/B3: 3.15022
  Sterimol/B4: 4.62345  Sterimol/L: 13.2971 
 
 Surface and Volume Properties
  Accessible surface: 408.337  Positive charged surface: 286.888  Negative charged surface: 121.449  Volume: 180.5
  Hydrophobic surface: 302.436  Hydrophilic surface: 105.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.