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PUBCHEM-ZINC05479761

 MMsINC code: MMs03281195
Type: Ionized
Formula: C6H5I2N2O2-
SMILES:   Ic1nc(I)[nH]c1CCC(=O)[O-]
InChI:   InChI=1/C6H6I2N2O2/c7-5-3(1-2-4(11)12)9-6(8)10-5/h1-2H2,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-1.67016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.926 g/mol  logS: -3.2113  SlogP: 0.30137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11438  Sterimol/B1: 2.2374  Sterimol/B2: 3.65163  Sterimol/B3: 4.13366
  Sterimol/B4: 5.54213  Sterimol/L: 12.3833 
 
 Surface and Volume Properties
  Accessible surface: 408.117  Positive charged surface: 116.215  Negative charged surface: 291.903  Volume: 187.875
  Hydrophobic surface: 258.7  Hydrophilic surface: 149.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03281194
PUBCHEM-ZINC05479761