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NCID-ZINC01728924

 MMsINC code: MMs02352147
Type: Neutral
Formula: C11H9NO5
SMILES:   O1C(C=C(OC)C1=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H9NO5/c1-16-10-6-9(17-11(10)13)7-4-2-3-5-8(7)12(14)15/h2-6,9H,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.195 g/mol  logS: -3.29791  SlogP: 1.8185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171241  Sterimol/B1: 2.21184  Sterimol/B2: 4.30599  Sterimol/B3: 4.77734
  Sterimol/B4: 5.13896  Sterimol/L: 11.9474 
 
 Surface and Volume Properties
  Accessible surface: 408.917  Positive charged surface: 213.896  Negative charged surface: 195.021  Volume: 199.375
  Hydrophobic surface: 260.235  Hydrophilic surface: 148.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.