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PUBCHEM-ZINC05679737

 MMsINC code: MMs03345350
Type: Neutral
Formula: C11H12N2O4
SMILES:   O1CCCC1C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O4/c14-11(10-6-3-7-17-10)12-8-4-1-2-5-9(8)13(15)16/h1-2,4-5,10H,3,6-7H2,(H,12,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=82.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -3.07222  SlogP: 1.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557534  Sterimol/B1: 2.53964  Sterimol/B2: 2.87415  Sterimol/B3: 3.21825
  Sterimol/B4: 6.77133  Sterimol/L: 13.1819 
 
 Surface and Volume Properties
  Accessible surface: 428.514  Positive charged surface: 248.7  Negative charged surface: 179.814  Volume: 208.5
  Hydrophobic surface: 313.801  Hydrophilic surface: 114.713
 
 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.