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NCID-ZINC01708287

 MMsINC code: MMs02336150
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0534 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: 0.166165  Sterimol/B1: 2.76389  Sterimol/B2: 3.60618  Sterimol/B3: 3.9116
  Sterimol/B4: 5.01977  Sterimol/L: 11.2475 
 
 Surface and Volume Properties
  Accessible surface: 387.484  Positive charged surface: 260.502  Negative charged surface: 126.983  Volume: 190.625
  Hydrophobic surface: 346.021  Hydrophilic surface: 41.463
 
 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.