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NCID-ZINC01608597

 MMsINC code: MMs02260025
Type: Ionized
Formula: C7H7O6-3
SMILES:   O=C([O-])CC(CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C7H10O6/c8-5(9)1-4(2-6(10)11)3-7(12)13/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.127 g/mol  logS: -0.0815  SlogP: -3.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2618  Sterimol/B1: 2.5844  Sterimol/B2: 3.42425  Sterimol/B3: 3.77018
  Sterimol/B4: 5.50264  Sterimol/L: 9.87418 
 
 Surface and Volume Properties
  Accessible surface: 347.982  Positive charged surface: 133.125  Negative charged surface: 214.857  Volume: 151.625
  Hydrophobic surface: 75.665  Hydrophilic surface: 272.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs02260024
NCID-ZINC01608597