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PUBCHEM-ZINC05553595

 MMsINC code: MMs03305345
Type: Neutral
Formula: C10H20INO
SMILES:   ICC(=O)NCC(CCCC)CC
InChI:   InChI=1/C10H20INO/c1-3-5-6-9(4-2)8-12-10(13)7-11/h9H,3-8H2,1-2H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.18 g/mol  logS: -4.36301  SlogP: 2.754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085557  Sterimol/B1: 2.44739  Sterimol/B2: 2.75863  Sterimol/B3: 3.61368
  Sterimol/B4: 4.9806  Sterimol/L: 16.3855 
 
 Surface and Volume Properties
  Accessible surface: 478.132  Positive charged surface: 293.04  Negative charged surface: 185.092  Volume: 230.875
  Hydrophobic surface: 394.342  Hydrophilic surface: 83.79
 
 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.