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NCID-ZINC01672797

 MMsINC code: MMs02308886
Type: Neutral
Formula: C10H10N2O5
SMILES:   OC(=O)C(N)CC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H10N2O5/c11-7(10(14)15)5-9(13)6-3-1-2-4-8(6)12(16)17/h1-4,7H,5,11H2,(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=70.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.199 g/mol  logS: -2.04914  SlogP: 0.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725869  Sterimol/B1: 2.51888  Sterimol/B2: 2.60176  Sterimol/B3: 3.93791
  Sterimol/B4: 6.45949  Sterimol/L: 12.5057 
 
 Surface and Volume Properties
  Accessible surface: 419.73  Positive charged surface: 211.367  Negative charged surface: 208.362  Volume: 200.75
  Hydrophobic surface: 191.194  Hydrophilic surface: 228.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.