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PUBCHEM-ZINC00362578

 MMsINC code: MMs02662858
Type: Neutral
Formula: C9H10INO
SMILES:   Ic1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C9H10INO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.089 g/mol  logS: -2.78762  SlogP: 2.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327571  Sterimol/B1: 2.52361  Sterimol/B2: 3.01444  Sterimol/B3: 3.31381
  Sterimol/B4: 4.42317  Sterimol/L: 14.1791 
 
 Surface and Volume Properties
  Accessible surface: 403.369  Positive charged surface: 199.427  Negative charged surface: 203.942  Volume: 189.125
  Hydrophobic surface: 338.639  Hydrophilic surface: 64.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.