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NCID-ZINC01712342

 MMsINC code: MMs02339069
Type: Neutral
Formula: C8H14INO
SMILES:   IC1CCCCC1NC(=O)C
InChI:   InChI=1/C8H14INO/c1-6(11)10-8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3,(H,10,11)/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.11 g/mol  logS: -2.53466  SlogP: 2.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260642  Sterimol/B1: 2.73142  Sterimol/B2: 3.13377  Sterimol/B3: 4.14457
  Sterimol/B4: 5.56255  Sterimol/L: 10.3762 
 
 Surface and Volume Properties
  Accessible surface: 368.318  Positive charged surface: 225.08  Negative charged surface: 143.238  Volume: 182.5
  Hydrophobic surface: 340.76  Hydrophilic surface: 27.558
 
 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.