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CHEMBRIDGE-ZINC02880343

 MMsINC code: MMs00733417
Type: Ionized
Formula: C13H19N2O4+
SMILES:   O1CC[NH+](CC1)CCCOc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H18N2O4/c16-15(17)12-4-1-2-5-13(12)19-9-3-6-14-7-10-18-11-8-14/h1-2,4-5H,3,6-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -2.59224  SlogP: 0.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387347  Sterimol/B1: 3.1927  Sterimol/B2: 3.51571  Sterimol/B3: 3.63144
  Sterimol/B4: 5.50171  Sterimol/L: 16.1921 
 
 Surface and Volume Properties
  Accessible surface: 519.957  Positive charged surface: 353.01  Negative charged surface: 166.948  Volume: 256.25
  Hydrophobic surface: 398.282  Hydrophilic surface: 121.675
 
 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:


MMs00733416
CHEMBRIDGE-ZINC02880343