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CHEMBRIDGE-ZINC02880428

 MMsINC code: MMs00733479
Type: Ionized
Formula: C13H19N2O3+
SMILES:   O(CCC[NH+]1CCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14/h4-7H,1-3,8-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -2.85314  SlogP: 1.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031391  Sterimol/B1: 2.68785  Sterimol/B2: 2.88086  Sterimol/B3: 3.57092
  Sterimol/B4: 4.82264  Sterimol/L: 17.5777 
 
 Surface and Volume Properties
  Accessible surface: 507.611  Positive charged surface: 338.304  Negative charged surface: 169.307  Volume: 250
  Hydrophobic surface: 393.896  Hydrophilic surface: 113.715
 
 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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Parent related molecule:


MMs00733478
CHEMBRIDGE-ZINC02880428