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NCID-ZINC01672847

 MMsINC code: MMs02308923
Type: Neutral
Formula: C7H7I
SMILES:   Ic1cc(ccc1)C
InChI:   InChI=1/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2127 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: 0.0295408  Sterimol/B1: 2.35569  Sterimol/B2: 2.51219  Sterimol/B3: 4.14694
  Sterimol/B4: 4.72745  Sterimol/L: 9.31446 
 
 Surface and Volume Properties
  Accessible surface: 322.443  Positive charged surface: 129.515  Negative charged surface: 192.929  Volume: 142.75
  Hydrophobic surface: 322.443  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.