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NCID-ZINC01708284

 MMsINC code: MMs02336147
Type: Neutral
Formula: C8H14INO2
SMILES:   IC1CCCCC1NC(OC)=O
InChI:   InChI=1/C8H14INO2/c1-12-8(11)10-7-5-3-2-4-6(7)9/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.109 g/mol  logS: -2.60412  SlogP: 2.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166198  Sterimol/B1: 2.76436  Sterimol/B2: 3.60621  Sterimol/B3: 3.91186
  Sterimol/B4: 5.02051  Sterimol/L: 11.2467 
 
 Surface and Volume Properties
  Accessible surface: 386.399  Positive charged surface: 260.309  Negative charged surface: 126.09  Volume: 190.625
  Hydrophobic surface: 345.023  Hydrophilic surface: 41.376
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.