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NCID-ZINC01749022

 MMsINC code: MMs02361607
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(CCOc1cc(N)ccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4/c15-11-4-3-5-12(10-11)19-8-9-20-14-7-2-1-6-13(14)16(17)18/h1-7,10H,8-9,15H2

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Potential Energy
Epot(MMFF94)=90.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.79109  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573431  Sterimol/B1: 2.60093  Sterimol/B2: 3.98334  Sterimol/B3: 4.22998
  Sterimol/B4: 4.58425  Sterimol/L: 15.9017 
 
 Surface and Volume Properties
  Accessible surface: 512.427  Positive charged surface: 293.043  Negative charged surface: 219.384  Volume: 250.875
  Hydrophobic surface: 371.757  Hydrophilic surface: 140.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.