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NCID-ZINC01584108

 MMsINC code: MMs02240823
Type: Neutral
Formula: C5H8INO2
SMILES:   I\C=C/CC(N)C(O)=O
InChI:   InChI=1/C5H8INO2/c6-3-1-2-4(7)5(8)9/h1,3-4H,2,7H2,(H,8,9)/b3-1-/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.028 g/mol  logS: -1.2405  SlogP: 0.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210478  Sterimol/B1: 2.48519  Sterimol/B2: 3.34486  Sterimol/B3: 4.13259
  Sterimol/B4: 4.13528  Sterimol/L: 10.1562 
 
 Surface and Volume Properties
  Accessible surface: 331.924  Positive charged surface: 150.783  Negative charged surface: 181.14  Volume: 144.5
  Hydrophobic surface: 183.188  Hydrophilic surface: 148.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.