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CHEMBRIDGE-ZINC02823389

 MMsINC code: MMs00719923
Type: Neutral
Formula: C11H16N2O3
SMILES:   O(CCCN(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H16N2O3/c1-12(2)8-5-9-16-11-7-4-3-6-10(11)13(14)15/h3-4,6-7H,5,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -2.32515  SlogP: 1.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328388  Sterimol/B1: 2.40222  Sterimol/B2: 3.66199  Sterimol/B3: 3.77689
  Sterimol/B4: 5.48418  Sterimol/L: 14.6491 
 
 Surface and Volume Properties
  Accessible surface: 457.12  Positive charged surface: 313.848  Negative charged surface: 143.272  Volume: 219.625
  Hydrophobic surface: 379.285  Hydrophilic surface: 77.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00719924
CHEMBRIDGE-ZINC02823389