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PUBCHEM-ZINC01841432

 MMsINC code: MMs02821755
Type: Neutral
Formula: C6H12O4
SMILES:   O(C(=O)C)CCOCCO
InChI:   InChI=1/C6H12O4/c1-6(8)10-5-4-9-3-2-7/h7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.05383  SlogP: -0.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088196  Sterimol/B1: 2.41952  Sterimol/B2: 2.76965  Sterimol/B3: 3.36016
  Sterimol/B4: 5.03493  Sterimol/L: 11.8688 
 
 Surface and Volume Properties
  Accessible surface: 372.429  Positive charged surface: 289.487  Negative charged surface: 82.9413  Volume: 145
  Hydrophobic surface: 270.433  Hydrophilic surface: 101.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.