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OAKWOOD-ZINC01845916

MMsINC code: MMs02543248

Type: Neutral
Formula: C3H7IO
SMILES:   ICCCO
InChI:   InChI=1/C3H7IO/c4-2-1-3-5/h5H,1-3H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=2.18298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.992 g/mol  logS: -1.39804  SlogP: 0.8038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138414  Sterimol/B1: 2.37522  Sterimol/B2: 2.37543  Sterimol/B3: 2.54651
  Sterimol/B4: 3.06884  Sterimol/L: 9.96963 
 
 Surface and Volume Properties
  Accessible surface: 278.961  Positive charged surface: 150.726  Negative charged surface: 128.234  Volume: 106.125
  Hydrophobic surface: 224.223  Hydrophilic surface: 54.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.