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PUBCHEM-ZINC06760891

 MMsINC code: MMs03854154
Type: Neutral
Formula: C7H12O5
SMILES:   OC1C(O)C(=CC(O)C1O)CO
InChI:   InChI=1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.75791  SlogP: -2.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142564  Sterimol/B1: 2.63259  Sterimol/B2: 2.96322  Sterimol/B3: 3.14576
  Sterimol/B4: 5.55012  Sterimol/L: 10.239 
 
 Surface and Volume Properties
  Accessible surface: 346.551  Positive charged surface: 255.199  Negative charged surface: 91.3525  Volume: 152
  Hydrophobic surface: 106.229  Hydrophilic surface: 240.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.