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NCID-ZINC05049172

 MMsINC code: MMs02433055
Type: Neutral
Formula: C14H26INO2
SMILES:   IC1CCCCCCCCCCC1NC(OC)=O
InChI:   InChI=1/C14H26INO2/c1-18-14(17)16-13-11-9-7-5-3-2-4-6-8-10-12(13)15/h12-13H,2-11H2,1H3,(H,16,17)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=194.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.271 g/mol  logS: -5.69544  SlogP: 4.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139621  Sterimol/B1: 2.51209  Sterimol/B2: 4.72809  Sterimol/B3: 5.19537
  Sterimol/B4: 5.97062  Sterimol/L: 14.3813 
 
 Surface and Volume Properties
  Accessible surface: 497.963  Positive charged surface: 356.195  Negative charged surface: 141.768  Volume: 289.125
  Hydrophobic surface: 443.007  Hydrophilic surface: 54.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.