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ACROSORGANICS-ZINC02584561

 MMsINC code: MMs00014870
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6625 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: 0.0645936  Sterimol/B1: 2.43766  Sterimol/B2: 2.88972  Sterimol/B3: 3.04974
  Sterimol/B4: 3.61516  Sterimol/L: 10.4216 
 
 Surface and Volume Properties
  Accessible surface: 298.608  Positive charged surface: 237.643  Negative charged surface: 60.9646  Volume: 109
  Hydrophobic surface: 198.485  Hydrophilic surface: 100.123
 
 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.