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CHEMSTAR-ZINC02044203

 MMsINC code: MMs01079737
Type: Neutral
Formula: C7H10O6
SMILES:   OC(=O)C(CCC(O)=O)CC(O)=O
InChI:   InChI=1/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.41678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.69985  SlogP: 0.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708933  Sterimol/B1: 2.64514  Sterimol/B2: 2.84967  Sterimol/B3: 3.18707
  Sterimol/B4: 4.833  Sterimol/L: 12.7887 
 
 Surface and Volume Properties
  Accessible surface: 364.06  Positive charged surface: 230.64  Negative charged surface: 133.42  Volume: 158
  Hydrophobic surface: 106.196  Hydrophilic surface: 257.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01079738
CHEMSTAR-ZINC02044203