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ACROSORGANICS-ZINC04284497

 MMsINC code: MMs00018152
Type: Neutral
Formula: C9H7F2NO4
SMILES:   Fc1c(OCC(=O)C)c([N+](=O)[O-])ccc1F
InChI:   InChI=1/C9H7F2NO4/c1-5(13)4-16-9-7(12(14)15)3-2-6(10)8(9)11/h2-3H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.154 g/mol  logS: -3.15416  SlogP: 1.8408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536105  Sterimol/B1: 2.18938  Sterimol/B2: 3.81851  Sterimol/B3: 4.01736
  Sterimol/B4: 5.27124  Sterimol/L: 12.4328 
 
 Surface and Volume Properties
  Accessible surface: 394.49  Positive charged surface: 171.011  Negative charged surface: 223.479  Volume: 180.5
  Hydrophobic surface: 285.503  Hydrophilic surface: 108.987
 
 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.