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PUBCHEM-ZINC05157453

 MMsINC code: MMs03213911
Type: Neutral
Formula: C7H12O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1=C
InChI:   InChI=1/C7H12O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h4-11H,1-2H2/t4-,5-,6+,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.48814  SlogP: -2.0261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275322  Sterimol/B1: 2.41508  Sterimol/B2: 3.53919  Sterimol/B3: 3.76233
  Sterimol/B4: 6.06341  Sterimol/L: 9.62267 
 
 Surface and Volume Properties
  Accessible surface: 351.898  Positive charged surface: 255.699  Negative charged surface: 96.1983  Volume: 154.375
  Hydrophobic surface: 141.646  Hydrophilic surface: 210.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.