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CHEMBRIDGE-ZINC04870176

MMsINC code: MMs00807529

Type: Ionized
Formula: C14H21N2O3+
SMILES:   O(CCC[NH+]1CCCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H20N2O3/c17-16(18)13-6-4-7-14(12-13)19-11-5-10-15-8-2-1-3-9-15/h4,6-7,12H,1-3,5,8-11H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -3.05491  SlogP: 1.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315797  Sterimol/B1: 2.49662  Sterimol/B2: 2.94156  Sterimol/B3: 3.68247
  Sterimol/B4: 6.2866  Sterimol/L: 17.6493 
 
 Surface and Volume Properties
  Accessible surface: 529.227  Positive charged surface: 356.541  Negative charged surface: 172.686  Volume: 266.25
  Hydrophobic surface: 418.875  Hydrophilic surface: 110.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00807528
CHEMBRIDGE-ZINC04870176