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PUBCHEM-ZINC05829861

 MMsINC code: MMs03404819
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(CC(O)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C7H12O7/c8-3(9)1-2-4(10)5(11)6(12)7(13)14-2/h2,4-7,10-13H,1H2,(H,8,9)/t2-,4+,5+,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 1.16965  SlogP: -2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114955  Sterimol/B1: 2.89773  Sterimol/B2: 2.99394  Sterimol/B3: 3.27513
  Sterimol/B4: 5.38388  Sterimol/L: 11.4087 
 
 Surface and Volume Properties
  Accessible surface: 374.167  Positive charged surface: 260.885  Negative charged surface: 113.282  Volume: 167
  Hydrophobic surface: 106.564  Hydrophilic surface: 267.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03404820
PUBCHEM-ZINC05829861