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PUBCHEM-ZINC05862367

 MMsINC code: MMs03422431
Type: Neutral
Formula: C13H16N2O4
SMILES:   OCC1CCCN(C1)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O4/c16-9-10-2-1-7-14(8-10)13(17)11-3-5-12(6-4-11)15(18)19/h3-6,10,16H,1-2,7-9H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -2.64142  SlogP: 1.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111541  Sterimol/B1: 2.2851  Sterimol/B2: 4.34724  Sterimol/B3: 4.63386
  Sterimol/B4: 5.45527  Sterimol/L: 13.4682 
 
 Surface and Volume Properties
  Accessible surface: 470.943  Positive charged surface: 287.047  Negative charged surface: 183.896  Volume: 241.5
  Hydrophobic surface: 308.97  Hydrophilic surface: 161.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.