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PUBCHEM-ZINC05752176

 MMsINC code: MMs03371410
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])C1C(CC1C)C(=O)[O-]
InChI:   InChI=1/C7H10O4/c1-3-2-4(6(8)9)5(3)7(10)11/h3-5H,2H2,1H3,(H,8,9)(H,10,11)/p-2/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.68368  SlogP: -2.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257484  Sterimol/B1: 2.82542  Sterimol/B2: 3.22597  Sterimol/B3: 3.3175
  Sterimol/B4: 5.1937  Sterimol/L: 9.64199 
 
 Surface and Volume Properties
  Accessible surface: 321.506  Positive charged surface: 87.057  Negative charged surface: 152.986  Volume: 138
  Hydrophobic surface: 135.759  Hydrophilic surface: 185.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03371409
PUBCHEM-ZINC05752176