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NCID-ZINC05352364

 MMsINC code: MMs02454294
Type: Neutral
Formula: C6H8O4
SMILES:   O1CCC(C(OC)=O)C1=O
InChI:   InChI=1/C6H8O4/c1-9-5(7)4-2-3-10-6(4)8/h4H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.62792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: -0.51397  SlogP: -0.2775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951588  Sterimol/B1: 2.56633  Sterimol/B2: 3.07596  Sterimol/B3: 3.30304
  Sterimol/B4: 4.25323  Sterimol/L: 10.3708 
 
 Surface and Volume Properties
  Accessible surface: 311.582  Positive charged surface: 228.928  Negative charged surface: 82.6532  Volume: 126.25
  Hydrophobic surface: 210.977  Hydrophilic surface: 100.605
 
 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.