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ACROSORGANICS-ZINC01531046

 MMsINC code: MMs00008969
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])CCCCCCC(=O)[O-]
InChI:   InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.98722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.30094  SlogP: -1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419373  Sterimol/B1: 2.36811  Sterimol/B2: 2.36994  Sterimol/B3: 2.90681
  Sterimol/B4: 3.79358  Sterimol/L: 14.6255 
 
 Surface and Volume Properties
  Accessible surface: 385.063  Positive charged surface: 223.264  Negative charged surface: 161.798  Volume: 165.125
  Hydrophobic surface: 190.212  Hydrophilic surface: 194.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00008968
ACROSORGANICS-ZINC01531046