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IBS-ZINC02434405

 MMsINC code: MMs01862997
Type: Neutral
Formula: C10H13IO2
SMILES:   ICC1(C=2CCC1(C)C(=O)C=2O)C
InChI:   InChI=1/C10H13IO2/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h12H,3-5H2,1-2H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=105.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.116 g/mol  logS: -2.21752  SlogP: 2.6226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.678117  Sterimol/B1: 2.47397  Sterimol/B2: 3.59797  Sterimol/B3: 4.06862
  Sterimol/B4: 7.70783  Sterimol/L: 8.65718 
 
 Surface and Volume Properties
  Accessible surface: 382.085  Positive charged surface: 192.186  Negative charged surface: 189.899  Volume: 200
  Hydrophobic surface: 269.356  Hydrophilic surface: 112.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.