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IFLAB-ZINC02703512

 MMsINC code: MMs01996498
Type: Neutral
Formula: C10H13IO2
SMILES:   ICC12CCC(C1(C)C)=C(O)C2=O
InChI:   InChI=1/C10H13IO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h12H,3-5H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=109.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.116 g/mol  logS: -2.84442  SlogP: 2.6226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.83043  Sterimol/B1: 2.54328  Sterimol/B2: 3.86256  Sterimol/B3: 5.18727
  Sterimol/B4: 6.33454  Sterimol/L: 8.51747 
 
 Surface and Volume Properties
  Accessible surface: 373.737  Positive charged surface: 195.438  Negative charged surface: 178.299  Volume: 201.5
  Hydrophobic surface: 268.786  Hydrophilic surface: 104.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.