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FRINTON-ZINC00161993

 MMsINC code: MMs01727795
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])CC(CCC)CC(=O)[O-]
InChI:   InChI=1/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.61439  SlogP: -1.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154431  Sterimol/B1: 2.80122  Sterimol/B2: 3.45305  Sterimol/B3: 4.16094
  Sterimol/B4: 5.28162  Sterimol/L: 10.5304 
 
 Surface and Volume Properties
  Accessible surface: 370.167  Positive charged surface: 195.084  Negative charged surface: 175.083  Volume: 164.625
  Hydrophobic surface: 167.332  Hydrophilic surface: 202.835
 
 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:


MMs01727794
FRINTON-ZINC00161993