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PUBCHEM-ZINC05858975

 MMsINC code: MMs03421331
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)C(O)C)CCOCC
InChI:   InChI=1/C7H14O4/c1-3-10-4-5-11-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.59323  SlogP: -0.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06467  Sterimol/B1: 2.36401  Sterimol/B2: 2.57421  Sterimol/B3: 3.40656
  Sterimol/B4: 5.64919  Sterimol/L: 12.402 
 
 Surface and Volume Properties
  Accessible surface: 391.101  Positive charged surface: 293.136  Negative charged surface: 97.9651  Volume: 163
  Hydrophobic surface: 258.717  Hydrophilic surface: 132.384
 
 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.