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PUBCHEM-ZINC02565174

 MMsINC code: MMs02901772
Type: Neutral
Formula: C8H15IN2O3
SMILES:   ICC(=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C8H15IN2O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.123 g/mol  logS: -1.86389  SlogP: 0.1198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436504  Sterimol/B1: 2.5755  Sterimol/B2: 3.12123  Sterimol/B3: 3.23418
  Sterimol/B4: 3.72586  Sterimol/L: 16.4142 
 
 Surface and Volume Properties
  Accessible surface: 471.81  Positive charged surface: 281.599  Negative charged surface: 190.212  Volume: 217
  Hydrophobic surface: 281.767  Hydrophilic surface: 190.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.