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IBS-ZINC03865944

 MMsINC code: MMs01871138
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+/m0/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: 0.678254  Sterimol/B1: 2.47347  Sterimol/B2: 3.5982  Sterimol/B3: 4.06867
  Sterimol/B4: 7.70764  Sterimol/L: 8.65534 
 
 Surface and Volume Properties
  Accessible surface: 381.897  Positive charged surface: 192.297  Negative charged surface: 189.6  Volume: 199.875
  Hydrophobic surface: 270.594  Hydrophilic surface: 111.303
 
 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.