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CHEMBRIDGE-ZINC02924323

 MMsINC code: MMs00741688
Type: Neutral
Formula: C13H23IO
SMILES:   I\C=C(\CC(CC=C)CO)/CCCCC
InChI:   InChI=1/C13H23IO/c1-3-5-6-8-12(10-14)9-13(11-15)7-4-2/h4,10,13,15H,2-3,5-9,11H2,1H3/b12-10-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.23 g/mol  logS: -4.50997  SlogP: 4.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131006  Sterimol/B1: 3.31576  Sterimol/B2: 3.69411  Sterimol/B3: 3.94692
  Sterimol/B4: 7.37338  Sterimol/L: 13.5981 
 
 Surface and Volume Properties
  Accessible surface: 506  Positive charged surface: 314.31  Negative charged surface: 191.69  Volume: 266.125
  Hydrophobic surface: 404.108  Hydrophilic surface: 101.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.