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NCID-ZINC01755436

 MMsINC code: MMs02364347
Type: Neutral
Formula: C6H11IO2
SMILES:   IC(CC)C(OCC)=O
InChI:   InChI=1/C6H11IO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.056 g/mol  logS: -2.66317  SlogP: 2.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905851  Sterimol/B1: 2.55157  Sterimol/B2: 2.72685  Sterimol/B3: 3.82642
  Sterimol/B4: 5.13953  Sterimol/L: 11.8635 
 
 Surface and Volume Properties
  Accessible surface: 371.422  Positive charged surface: 207.119  Negative charged surface: 164.303  Volume: 160.875
  Hydrophobic surface: 295.26  Hydrophilic surface: 76.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.