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PUBCHEM-ZINC03646048

 MMsINC code: MMs03032845
Type: Ionized
Formula: C10H15INO2+
SMILES:   Ic1cc(OC)c(cc1OC)CC[NH3+]
InChI:   InChI=1/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.139 g/mol  logS: -2.17916  SlogP: 1.09277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678765  Sterimol/B1: 2.88453  Sterimol/B2: 2.95052  Sterimol/B3: 3.12144
  Sterimol/B4: 6.86879  Sterimol/L: 11.5815 
 
 Surface and Volume Properties
  Accessible surface: 465.94  Positive charged surface: 337.417  Negative charged surface: 128.524  Volume: 224.75
  Hydrophobic surface: 382.291  Hydrophilic surface: 83.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03032844
PUBCHEM-ZINC03646048