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NCID-ZINC01562512

 MMsINC code: MMs02224452
Type: Neutral
Formula: C10H14NO2+
SMILES:   O1CCOC1CC[n+]1ccccc1
InChI:   InChI=1/C10H14NO2/c1-2-5-11(6-3-1)7-4-10-12-8-9-13-10/h1-3,5-6,10H,4,7-9H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -0.51298  SlogP: 1.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633835  Sterimol/B1: 2.73697  Sterimol/B2: 3.30266  Sterimol/B3: 3.58569
  Sterimol/B4: 3.84007  Sterimol/L: 13.2414 
 
 Surface and Volume Properties
  Accessible surface: 397.132  Positive charged surface: 313.141  Negative charged surface: 83.9906  Volume: 184.875
  Hydrophobic surface: 340.581  Hydrophilic surface: 56.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.