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PUBCHEM-ZINC02029350

 MMsINC code: MMs02858504
Type: Ionized
Formula: C12H20O4-2
SMILES:   O=C([O-])C(CCCCCCC(C(=O)[O-])C)C
InChI:   InChI=1/C12H22O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.73492  SlogP: 0.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518653  Sterimol/B1: 2.36356  Sterimol/B2: 2.88904  Sterimol/B3: 3.97505
  Sterimol/B4: 4.69138  Sterimol/L: 16.8427 
 
 Surface and Volume Properties
  Accessible surface: 492.138  Positive charged surface: 307.049  Negative charged surface: 185.089  Volume: 233.375
  Hydrophobic surface: 291.551  Hydrophilic surface: 200.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02858503
PUBCHEM-ZINC02029350