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NCID-ZINC01749265

 MMsINC code: MMs02361673
Type: Neutral
Formula: C10H9NO4
SMILES:   OC(=O)\C=C(/C)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9NO4/c1-7(6-10(12)13)8-2-4-9(5-3-8)11(14)15/h2-6H,1H3,(H,12,13)/b7-6-

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Potential Energy
Epot(MMFF94)=62.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -2.98073  SlogP: 2.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139592  Sterimol/B1: 2.08656  Sterimol/B2: 2.69888  Sterimol/B3: 3.59024
  Sterimol/B4: 6.8282  Sterimol/L: 11.5405 
 
 Surface and Volume Properties
  Accessible surface: 394.14  Positive charged surface: 192.486  Negative charged surface: 201.654  Volume: 184.5
  Hydrophobic surface: 231.261  Hydrophilic surface: 162.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.