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PUBCHEM-ZINC05955525

 MMsINC code: MMs03459151
Type: Neutral
Formula: C14H14NO4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(CC)c1ccccc1
InChI:   InChI=1/C14H14NO4P/c1-2-20(18,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.243 g/mol  logS: -4.0002  SlogP: 2.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161825  Sterimol/B1: 1.969  Sterimol/B2: 3.138  Sterimol/B3: 4.00828
  Sterimol/B4: 9.32708  Sterimol/L: 12.8866 
 
 Surface and Volume Properties
  Accessible surface: 495.919  Positive charged surface: 248.638  Negative charged surface: 247.281  Volume: 262.375
  Hydrophobic surface: 371.479  Hydrophilic surface: 124.44
 
 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.