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SPECS-ZINC04664699

 MMsINC code: MMs03942416
Type: Neutral
Formula: C8H12O5
SMILES:   OC(=O)CCC(=O)CCCC(O)=O
InChI:   InChI=1/C8H12O5/c9-6(4-5-8(12)13)2-1-3-7(10)11/h1-5H2,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=-5.98941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: 0.35698  SlogP: 0.6752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264314  Sterimol/B1: 2.375  Sterimol/B2: 2.37568  Sterimol/B3: 3.01252
  Sterimol/B4: 3.33672  Sterimol/L: 15.3049 
 
 Surface and Volume Properties
  Accessible surface: 395.546  Positive charged surface: 258.707  Negative charged surface: 136.839  Volume: 169.5
  Hydrophobic surface: 171.367  Hydrophilic surface: 224.179
 
 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


MMs03942417
SPECS-ZINC04664699