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PUBCHEM-ZINC05350663

 MMsINC code: MMs03245498
Type: Neutral
Formula: C9H14O6
SMILES:   OC(=O)C(C(C(O)=O)(C)C)(CC(O)=O)C
InChI:   InChI=1/C9H14O6/c1-8(2,6(12)13)9(3,7(14)15)4-5(10)11/h4H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: 0.29631  SlogP: 0.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391945  Sterimol/B1: 2.12906  Sterimol/B2: 4.03412  Sterimol/B3: 4.24863
  Sterimol/B4: 5.50467  Sterimol/L: 11.3662 
 
 Surface and Volume Properties
  Accessible surface: 371.258  Positive charged surface: 224.01  Negative charged surface: 147.248  Volume: 187.5
  Hydrophobic surface: 109.464  Hydrophilic surface: 261.794
 
 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


MMs03245499
PUBCHEM-ZINC05350663