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PUBCHEM-ZINC04529671

 MMsINC code: MMs03129177
Type: Neutral
Formula: C10H13IO
SMILES:   IC1C2CC3CC(CC1C3)C2=O
InChI:   InChI=1/C10H13IO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.117 g/mol  logS: -2.96283  SlogP: 2.845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.847319  Sterimol/B1: 2.14963  Sterimol/B2: 3.86637  Sterimol/B3: 4.01178
  Sterimol/B4: 6.08149  Sterimol/L: 9.71928 
 
 Surface and Volume Properties
  Accessible surface: 350.971  Positive charged surface: 200.09  Negative charged surface: 150.881  Volume: 184.75
  Hydrophobic surface: 317.356  Hydrophilic surface: 33.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.