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ENAMINE-ZINC04975918

 MMsINC code: MMs01570818
Type: Neutral
Formula: C9H9FN2O4
SMILES:   Fc1cc(OC(C(=O)N)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9FN2O4/c1-5(9(11)13)16-8-4-6(10)2-3-7(8)12(14)15/h2-5H,1H3,(H2,11,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.179 g/mol  logS: -3.12624  SlogP: 0.9865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817126  Sterimol/B1: 2.24707  Sterimol/B2: 3.88047  Sterimol/B3: 4.01609
  Sterimol/B4: 5.64278  Sterimol/L: 11.6993 
 
 Surface and Volume Properties
  Accessible surface: 398.957  Positive charged surface: 192.142  Negative charged surface: 206.815  Volume: 184.125
  Hydrophobic surface: 202.997  Hydrophilic surface: 195.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.