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ENAMINE-ZINC03382155

 MMsINC code: MMs01407623
Type: Neutral
Formula: C11H14N2O4
SMILES:   O(CC(=O)NCCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O4/c1-2-7-12-11(14)8-17-10-6-4-3-5-9(10)13(15)16/h3-6H,2,7-8H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=62.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.92704  SlogP: 1.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012756  Sterimol/B1: 2.37713  Sterimol/B2: 2.37791  Sterimol/B3: 4.53542
  Sterimol/B4: 4.78469  Sterimol/L: 15.9322 
 
 Surface and Volume Properties
  Accessible surface: 466.992  Positive charged surface: 276.351  Negative charged surface: 190.64  Volume: 222.125
  Hydrophobic surface: 320.181  Hydrophilic surface: 146.811
 
 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.