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PUBCHEM-ZINC02045745

 MMsINC code: MMs02864778
Type: Neutral
Formula: C6H12O4
SMILES:   O(C(O)C(OCC)=O)CC
InChI:   InChI=1/C6H12O4/c1-3-9-5(7)6(8)10-4-2/h5,7H,3-4H2,1-2H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.47396  SlogP: -0.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530554  Sterimol/B1: 2.5665  Sterimol/B2: 2.83684  Sterimol/B3: 3.464
  Sterimol/B4: 3.98373  Sterimol/L: 13.1605 
 
 Surface and Volume Properties
  Accessible surface: 366.736  Positive charged surface: 265.655  Negative charged surface: 101.081  Volume: 144.5
  Hydrophobic surface: 225.233  Hydrophilic surface: 141.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.