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NCID-ZINC05045594

 MMsINC code: MMs02431197
Type: Neutral
Formula: C7H12O7
SMILES:   O1CC(O)C(O)C(O)C(O)C(O)C1=O
InChI:   InChI=1/C7H12O7/c8-2-1-14-7(13)6(12)5(11)4(10)3(2)9/h2-6,8-12H,1H2/t2-,3+,4+,5+,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.86515  SlogP: -3.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308252  Sterimol/B1: 2.79999  Sterimol/B2: 3.2571  Sterimol/B3: 3.26298
  Sterimol/B4: 5.31338  Sterimol/L: 9.79748 
 
 Surface and Volume Properties
  Accessible surface: 345.715  Positive charged surface: 238.888  Negative charged surface: 106.827  Volume: 164
  Hydrophobic surface: 96.437  Hydrophilic surface: 249.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.