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PUBCHEM-ZINC02164922

 MMsINC code: MMs02878523
Type: Neutral
Formula: C14H13NO4
SMILES:   O(CCOc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H13NO4/c16-15(17)12-6-8-14(9-7-12)19-11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2

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Potential Energy
Epot(MMFF94)=80.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.261 g/mol  logS: -4.07021  SlogP: 3.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351543  Sterimol/B1: 2.92631  Sterimol/B2: 3.02122  Sterimol/B3: 3.22559
  Sterimol/B4: 4.12421  Sterimol/L: 17.2807 
 
 Surface and Volume Properties
  Accessible surface: 504.272  Positive charged surface: 260.867  Negative charged surface: 243.404  Volume: 240.125
  Hydrophobic surface: 411.052  Hydrophilic surface: 93.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.