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ACROSORGANICS-ZINC01532681

 MMsINC code: MMs00009061
Type: Neutral
Formula: C3H4O2
SMILES:   O=C(C=O)C
InChI:   InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.063 g/mol  logS: 0.0382  SlogP: -0.2257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853127  Sterimol/B1: 1.99971  Sterimol/B2: 2.51207  Sterimol/B3: 2.66631
  Sterimol/B4: 3.64978  Sterimol/L: 7.62577 
 
 Surface and Volume Properties
  Accessible surface: 217.717  Positive charged surface: 121.565  Negative charged surface: 96.1519  Volume: 68.5
  Hydrophobic surface: 103.374  Hydrophilic surface: 114.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.