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NCID-ZINC01003750

 MMsINC code: MMs02218212
Type: Neutral
Formula: C7H7I
SMILES:   Ic1ccc(cc1)C
InChI:   InChI=1/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.037 g/mol  logS: -2.85032  SlogP: 2.59962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271487  Sterimol/B1: 2.35887  Sterimol/B2: 2.5122  Sterimol/B3: 3.61695
  Sterimol/B4: 3.61844  Sterimol/L: 10.6937 
 
 Surface and Volume Properties
  Accessible surface: 323.606  Positive charged surface: 127.465  Negative charged surface: 196.141  Volume: 142.25
  Hydrophobic surface: 323.606  Hydrophilic surface: 0
 
 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.