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NCID-ZINC01602010

 MMsINC code: MMs02254889
Type: Ionized
Formula: C8H8O5-2
SMILES:   O=C1CC(C(=O)[O-])C(CC1)C(=O)[O-]
InChI:   InChI=1/C8H10O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h5-6H,1-3H2,(H,10,11)(H,12,13)/p-2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.06188  SlogP: -2.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245203  Sterimol/B1: 2.92512  Sterimol/B2: 3.35732  Sterimol/B3: 3.48338
  Sterimol/B4: 5.31081  Sterimol/L: 8.83541 
 
 Surface and Volume Properties
  Accessible surface: 335.818  Positive charged surface: 152.586  Negative charged surface: 183.232  Volume: 153
  Hydrophobic surface: 133.083  Hydrophilic surface: 202.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02254888
NCID-ZINC01602010