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PUBCHEM-ZINC03748635

 MMsINC code: MMs03069075
Type: Neutral
Formula: C13H14INO2
SMILES:   Ic1cc2c([nH]c(C)c2CC(O)=O)c(C)c1C
InChI:   InChI=1/C13H14INO2/c1-6-7(2)13-10(4-11(6)14)9(5-12(16)17)8(3)15-13/h4,15H,5H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=46.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.164 g/mol  logS: -3.3315  SlogP: 3.32483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620858  Sterimol/B1: 2.90913  Sterimol/B2: 3.34167  Sterimol/B3: 5.22306
  Sterimol/B4: 5.52773  Sterimol/L: 12.2394 
 
 Surface and Volume Properties
  Accessible surface: 467.841  Positive charged surface: 234.366  Negative charged surface: 230.157  Volume: 248.5
  Hydrophobic surface: 358.108  Hydrophilic surface: 109.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069076
PUBCHEM-ZINC03748635