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CHEMBLOCK-ZINC00224776

 MMsINC code: MMs00503067
Type: Neutral
Formula: C7H4INO4
SMILES:   Ic1cc([N+](=O)[O-])cc(C=O)c1O
InChI:   InChI=1/C7H4INO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.016 g/mol  logS: -2.81079  SlogP: 1.7175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00835539  Sterimol/B1: 2.20864  Sterimol/B2: 2.50736  Sterimol/B3: 3.14445
  Sterimol/B4: 7.10742  Sterimol/L: 10.4272 
 
 Surface and Volume Properties
  Accessible surface: 363.725  Positive charged surface: 125.271  Negative charged surface: 238.454  Volume: 166.875
  Hydrophobic surface: 189.945  Hydrophilic surface: 173.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.