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PUBCHEM-ZINC05113008

 MMsINC code: MMs03201416
Type: Neutral
Formula: C8H12O5
SMILES:   OC(=O)C(=O)CCCCCC(O)=O
InChI:   InChI=1/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=13.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -0.59617  SlogP: 0.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271317  Sterimol/B1: 2.37501  Sterimol/B2: 2.37601  Sterimol/B3: 2.58691
  Sterimol/B4: 3.90204  Sterimol/L: 15.3635 
 
 Surface and Volume Properties
  Accessible surface: 396.527  Positive charged surface: 252.011  Negative charged surface: 144.516  Volume: 167.625
  Hydrophobic surface: 159.544  Hydrophilic surface: 236.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03201417
PUBCHEM-ZINC05113008