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PUBCHEM-ZINC05113008

 MMsINC code: MMs03201417
Type: Ionized
Formula: C8H10O5-2
SMILES:   O=C(CCCCCC(=O)[O-])C(=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)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.163 g/mol  logS: -1.11707  SlogP: -1.9942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364634  Sterimol/B1: 2.3745  Sterimol/B2: 2.37488  Sterimol/B3: 2.89425
  Sterimol/B4: 3.87976  Sterimol/L: 14.67 
 
 Surface and Volume Properties
  Accessible surface: 387.174  Positive charged surface: 204.211  Negative charged surface: 182.963  Volume: 166.375
  Hydrophobic surface: 158.387  Hydrophilic surface: 228.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03201416
PUBCHEM-ZINC05113008