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NCID-ZINC01719954

 MMsINC code: MMs02344961
Type: Neutral
Formula: C9H11INO5P
SMILES:   ICP(Oc1ccc([N+](=O)[O-])cc1)(OCC)=O
InChI:   InChI=1/C9H11INO5P/c1-2-15-17(14,7-10)16-9-5-3-8(4-6-9)11(12)13/h3-6H,2,7H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.067 g/mol  logS: -3.94467  SlogP: 2.5255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510436  Sterimol/B1: 3.01478  Sterimol/B2: 3.23065  Sterimol/B3: 3.66863
  Sterimol/B4: 6.56895  Sterimol/L: 14.5682 
 
 Surface and Volume Properties
  Accessible surface: 481.816  Positive charged surface: 210.807  Negative charged surface: 271.008  Volume: 239
  Hydrophobic surface: 344.173  Hydrophilic surface: 137.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.