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CHEMBRIDGE-ZINC04914177

 MMsINC code: MMs00811151
Type: Neutral
Formula: C14H20N2O3
SMILES:   O(CCN1CC(CCC1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O3/c1-12-5-4-8-15(11-12)9-10-19-14-7-3-2-6-13(14)16(17)18/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -3.0793  SlogP: 2.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169615  Sterimol/B1: 2.17604  Sterimol/B2: 2.42883  Sterimol/B3: 5.57852
  Sterimol/B4: 6.79966  Sterimol/L: 13.6196 
 
 Surface and Volume Properties
  Accessible surface: 500.543  Positive charged surface: 334.127  Negative charged surface: 166.416  Volume: 260.875
  Hydrophobic surface: 410.309  Hydrophilic surface: 90.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00811152
CHEMBRIDGE-ZINC04914177