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ACROSORGANICS-ZINC01597766

 MMsINC code: MMs00009745
Type: Neutral
Formula: C3H6O2
SMILES:   O(C(=O)C)C
InChI:   InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.19853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.079 g/mol  logS: -0.00607  SlogP: 0.1793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832674  Sterimol/B1: 2.37573  Sterimol/B2: 2.44226  Sterimol/B3: 2.51209
  Sterimol/B4: 3.36114  Sterimol/L: 8.05446 
 
 Surface and Volume Properties
  Accessible surface: 236.082  Positive charged surface: 171.471  Negative charged surface: 64.6107  Volume: 76.125
  Hydrophobic surface: 183.856  Hydrophilic surface: 52.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.