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NCID-ZINC01574602

 MMsINC code: MMs02233691
Type: Neutral
Formula: C13H9NO4
SMILES:   o1c2c(cc1[N+](=O)[O-])c1c(cc2OC)cccc1
InChI:   InChI=1/C13H9NO4/c1-17-11-6-8-4-2-3-5-9(8)10-7-12(14(15)16)18-13(10)11/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=80.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.218 g/mol  logS: -5.85996  SlogP: 3.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00901699  Sterimol/B1: 2.37299  Sterimol/B2: 2.37612  Sterimol/B3: 2.51462
  Sterimol/B4: 9.24652  Sterimol/L: 12.8018 
 
 Surface and Volume Properties
  Accessible surface: 437.458  Positive charged surface: 217.884  Negative charged surface: 201.42  Volume: 211.875
  Hydrophobic surface: 314.754  Hydrophilic surface: 122.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.