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PUBCHEM-ZINC06032435

 MMsINC code: MMs03505155
Type: Neutral
Formula: C4H7IO
SMILES:   IC(C(=O)C)C
InChI:   InChI=1/C4H7IO/c1-3(5)4(2)6/h3H,1-2H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.003 g/mol  logS: -2.06473  SlogP: 1.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302832  Sterimol/B1: 2.40959  Sterimol/B2: 3.19716  Sterimol/B3: 3.61939
  Sterimol/B4: 4.8226  Sterimol/L: 8.12482 
 
 Surface and Volume Properties
  Accessible surface: 284.134  Positive charged surface: 124.266  Negative charged surface: 159.868  Volume: 116.125
  Hydrophobic surface: 223.037  Hydrophilic surface: 61.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.