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ACROSORGANICS-ZINC04283640

 MMsINC code: MMs00017898
Type: Neutral
Formula: C6H8O4
SMILES:   O1CC(OC(=O)C)CC1=O
InChI:   InChI=1/C6H8O4/c1-4(7)10-5-2-6(8)9-3-5/h5H,2-3H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: -0.445  SlogP: -0.135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123382  Sterimol/B1: 2.46259  Sterimol/B2: 3.04325  Sterimol/B3: 3.36083
  Sterimol/B4: 3.98141  Sterimol/L: 10.796 
 
 Surface and Volume Properties
  Accessible surface: 320.652  Positive charged surface: 198.548  Negative charged surface: 122.104  Volume: 126
  Hydrophobic surface: 202.762  Hydrophilic surface: 117.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.