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CHEMBRIDGE-ZINC04986324

 MMsINC code: MMs00819981
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(CCN(CC=C)CC=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O3/c1-3-9-15(10-4-2)11-12-19-14-7-5-13(6-8-14)16(17)18/h3-8H,1-2,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -3.11584  SlogP: 2.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862537  Sterimol/B1: 2.20809  Sterimol/B2: 3.09793  Sterimol/B3: 4.25685
  Sterimol/B4: 6.99512  Sterimol/L: 15.5448 
 
 Surface and Volume Properties
  Accessible surface: 512.646  Positive charged surface: 281.64  Negative charged surface: 231.006  Volume: 262.375
  Hydrophobic surface: 325.247  Hydrophilic surface: 187.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00819982
CHEMBRIDGE-ZINC04986324