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PUBCHEM-ZINC03869742

 MMsINC code: MMs03078867
Type: Ionized
Formula: C8H6O6-2
SMILES:   O=C(\C=C/C(CC(=O)[O-])C=O)C(=O)[O-]
InChI:   InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/p-2/b2-1-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.13 g/mol  logS: -0.61124  SlogP: -3.1833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954332  Sterimol/B1: 2.32797  Sterimol/B2: 2.8765  Sterimol/B3: 4.14588
  Sterimol/B4: 4.30567  Sterimol/L: 12.5725 
 
 Surface and Volume Properties
  Accessible surface: 369.052  Positive charged surface: 156.145  Negative charged surface: 212.907  Volume: 163.375
  Hydrophobic surface: 101.374  Hydrophilic surface: 267.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03078866
PUBCHEM-ZINC03869742