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NCID-ZINC01578511

 MMsINC code: MMs02236527
Type: Neutral
Formula: C6H11IO2
SMILES:   ICCCCC(OC)=O
InChI:   InChI=1/C6H11IO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.38034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.056 g/mol  logS: -2.09244  SlogP: 1.7647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489816  Sterimol/B1: 2.37502  Sterimol/B2: 2.37551  Sterimol/B3: 2.86841
  Sterimol/B4: 2.95656  Sterimol/L: 13.9155 
 
 Surface and Volume Properties
  Accessible surface: 376.479  Positive charged surface: 229.97  Negative charged surface: 146.509  Volume: 159.75
  Hydrophobic surface: 332.885  Hydrophilic surface: 43.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.