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NCID-ZINC04416347

 MMsINC code: MMs02386163
Type: Neutral
Formula: C16H17INO2+
SMILES:   [I+](c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)CCCC
InChI:   InChI=1/C16H17INO2/c1-2-3-5-13-8-10-14(11-9-13)17-15-6-4-7-16(12-15)18(19)20/h4,6-12H,2-3,5H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=73.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.221 g/mol  logS: -6.87969  SlogP: 1.06577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418952  Sterimol/B1: 3.41948  Sterimol/B2: 4.29775  Sterimol/B3: 4.38125
  Sterimol/B4: 4.7023  Sterimol/L: 18.2243 
 
 Surface and Volume Properties
  Accessible surface: 571.411  Positive charged surface: 285.964  Negative charged surface: 285.446  Volume: 294.75
  Hydrophobic surface: 465.567  Hydrophilic surface: 105.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.