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ACROSORGANICS-ZINC06661713

 MMsINC code: MMs00019011
Type: Neutral
Formula: C4H8O4
SMILES:   O(C(O)C(OC)=O)C
InChI:   InChI=1/C4H8O4/c1-7-3(5)4(6)8-2/h3,5H,1-2H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.18046  SlogP: -0.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06593  Sterimol/B1: 2.44933  Sterimol/B2: 2.86529  Sterimol/B3: 3.06219
  Sterimol/B4: 3.58053  Sterimol/L: 10.4314 
 
 Surface and Volume Properties
  Accessible surface: 299.477  Positive charged surface: 239.149  Negative charged surface: 60.3279  Volume: 107.5
  Hydrophobic surface: 198.768  Hydrophilic surface: 100.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.