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PUBCHEM-ZINC05188216

 MMsINC code: MMs03221763
Type: Neutral
Formula: C6H8O4
SMILES:   O1CCOC(=O)CCC1=O
InChI:   InChI=1/C6H8O4/c7-5-1-2-6(8)10-4-3-9-5/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: -0.31956  SlogP: -0.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380949  Sterimol/B1: 2.76246  Sterimol/B2: 3.11485  Sterimol/B3: 3.68756
  Sterimol/B4: 4.5109  Sterimol/L: 8.17231 
 
 Surface and Volume Properties
  Accessible surface: 284.602  Positive charged surface: 178.445  Negative charged surface: 106.157  Volume: 123.5
  Hydrophobic surface: 173.747  Hydrophilic surface: 110.855
 
 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.