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NCID-ZINC01640017

 MMsINC code: MMs02282135
Type: Neutral
Formula: C7H12O7
SMILES:   O(C(=O)C(=O)C(O)C(O)C(O)CO)C
InChI:   InChI=1/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.4801  SlogP: -3.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764425  Sterimol/B1: 2.74359  Sterimol/B2: 3.01794  Sterimol/B3: 3.40501
  Sterimol/B4: 4.81986  Sterimol/L: 13.2299 
 
 Surface and Volume Properties
  Accessible surface: 386.383  Positive charged surface: 266.471  Negative charged surface: 119.912  Volume: 172.875
  Hydrophobic surface: 170.167  Hydrophilic surface: 216.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.