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PUBCHEM-ZINC00096957

 MMsINC code: MMs02632541
Type: Neutral
Formula: C12H12INO3
SMILES:   Ic1c2cc(OC)ccc2n(C)c1C(OC)=O
InChI:   InChI=1/C12H12INO3/c1-14-9-5-4-7(16-2)6-8(9)10(13)11(14)12(15)17-3/h4-6H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.136 g/mol  logS: -3.14534  SlogP: 2.9373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131073  Sterimol/B1: 2.21532  Sterimol/B2: 2.39002  Sterimol/B3: 2.51315
  Sterimol/B4: 7.93518  Sterimol/L: 15.1182 
 
 Surface and Volume Properties
  Accessible surface: 470.131  Positive charged surface: 300.276  Negative charged surface: 164.016  Volume: 244.75
  Hydrophobic surface: 428.187  Hydrophilic surface: 41.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.