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NCID-ZINC01718201

 MMsINC code: MMs02343574
Type: Neutral
Formula: C4H4O4
SMILES:   O1CCOC(=O)C1=O
InChI:   InChI=1/C4H4O4/c5-3-4(6)8-2-1-7-3/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.072 g/mol  logS: -0.55572  SlogP: -0.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137513  Sterimol/B1: 2.41024  Sterimol/B2: 2.52952  Sterimol/B3: 2.61231
  Sterimol/B4: 3.94037  Sterimol/L: 7.4447 
 
 Surface and Volume Properties
  Accessible surface: 249.601  Positive charged surface: 146.55  Negative charged surface: 103.051  Volume: 91.875
  Hydrophobic surface: 111.144  Hydrophilic surface: 138.457
 
 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.