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CHEMBRIDGE-ZINC00467332

 MMsINC code: MMs00625313
Type: Neutral
Formula: C12H8INO3
SMILES:   Ic1cc([N+](=O)[O-])ccc1Oc1ccccc1
InChI:   InChI=1/C12H8INO3/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.104 g/mol  logS: -4.94934  SlogP: 3.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865887  Sterimol/B1: 3.29979  Sterimol/B2: 3.41413  Sterimol/B3: 3.47759
  Sterimol/B4: 6.66071  Sterimol/L: 13.6023 
 
 Surface and Volume Properties
  Accessible surface: 452.55  Positive charged surface: 162.779  Negative charged surface: 289.771  Volume: 228.625
  Hydrophobic surface: 371.734  Hydrophilic surface: 80.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.