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CHEMBRIDGE-ZINC02838832

 MMsINC code: MMs00723644
Type: Ionized
Formula: C15H23N2O3+
SMILES:   O(CCC[NH+]1CCCCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N2O3/c18-17(19)14-6-8-15(9-7-14)20-13-5-12-16-10-3-1-2-4-11-16/h6-9H,1-5,10-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -3.25668  SlogP: 1.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356437  Sterimol/B1: 2.6145  Sterimol/B2: 2.91455  Sterimol/B3: 3.92099
  Sterimol/B4: 5.11749  Sterimol/L: 18.114 
 
 Surface and Volume Properties
  Accessible surface: 541.818  Positive charged surface: 368.048  Negative charged surface: 173.771  Volume: 283.875
  Hydrophobic surface: 439.294  Hydrophilic surface: 102.524
 
 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:


MMs00723643
CHEMBRIDGE-ZINC02838832