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PUBCHEM-ZINC05819295

 MMsINC code: MMs03398407
Type: Neutral
Formula: C3H8O2
SMILES:   OC(O)CC
InChI:   InChI=1/C3H8O2/c1-2-3(4)5/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.095 g/mol  logS: 0.40483  SlogP: -0.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227351  Sterimol/B1: 2.63779  Sterimol/B2: 3.02466  Sterimol/B3: 3.13852
  Sterimol/B4: 3.17753  Sterimol/L: 8.14544 
 
 Surface and Volume Properties
  Accessible surface: 239.313  Positive charged surface: 171.424  Negative charged surface: 67.8893  Volume: 81
  Hydrophobic surface: 115.289  Hydrophilic surface: 124.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.