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PUBCHEM-ZINC05479761

 MMsINC code: MMs03281194
Type: Neutral
Formula: C6H6I2N2O2
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)

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Potential Energy
Epot(MMFF94)=0.890288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.934 g/mol  logS: -2.95085  SlogP: 1.63607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912834  Sterimol/B1: 2.17186  Sterimol/B2: 3.4967  Sterimol/B3: 3.80065
  Sterimol/B4: 5.61303  Sterimol/L: 13.22 
 
 Surface and Volume Properties
  Accessible surface: 411.157  Positive charged surface: 139.472  Negative charged surface: 271.685  Volume: 189.375
  Hydrophobic surface: 258.367  Hydrophilic surface: 152.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03281195
PUBCHEM-ZINC05479761