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ACROSORGANICS-ZINC01692440

 MMsINC code: MMs00011119
Type: Neutral
Formula: C4H6O3
SMILES:   O(C(=O)C(=O)C)C
InChI:   InChI=1/C4H6O3/c1-3(5)4(6)7-2/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: -0.33742  SlogP: -0.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487974  Sterimol/B1: 2.37527  Sterimol/B2: 2.51206  Sterimol/B3: 2.77577
  Sterimol/B4: 3.79049  Sterimol/L: 9.56144 
 
 Surface and Volume Properties
  Accessible surface: 267.568  Positive charged surface: 177.021  Negative charged surface: 90.5471  Volume: 94.625
  Hydrophobic surface: 175.854  Hydrophilic surface: 91.714
 
 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.