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PUBCHEM-ZINC06856858

 MMsINC code: MMs03877104
Type: Ionized
Formula: C11H9INO3-
SMILES:   Ic1ccccc1\C=C(/NC(=O)C)\C(=O)[O-]
InChI:   InChI=1/C11H10INO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-6H,1H3,(H,13,14)(H,15,16)/p-1/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.101 g/mol  logS: -3.35755  SlogP: 0.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741548  Sterimol/B1: 2.58451  Sterimol/B2: 4.36047  Sterimol/B3: 4.40877
  Sterimol/B4: 5.32789  Sterimol/L: 13.7905 
 
 Surface and Volume Properties
  Accessible surface: 447.478  Positive charged surface: 185.166  Negative charged surface: 262.312  Volume: 226.125
  Hydrophobic surface: 332.152  Hydrophilic surface: 115.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03877103
PUBCHEM-ZINC06856858