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PUBCHEM-ZINC04775445

 MMsINC code: MMs03169595
Type: Neutral
Formula: C7H12O6
SMILES:   O1C(=O)C(O)CC1C(O)C(O)CO
InChI:   InChI=1/C7H12O6/c8-2-4(10)6(11)5-1-3(9)7(12)13-5/h3-6,8-11H,1-2H2/t3-,4+,5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.46084  SlogP: -2.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10694  Sterimol/B1: 2.62582  Sterimol/B2: 3.09404  Sterimol/B3: 3.15515
  Sterimol/B4: 4.91051  Sterimol/L: 11.7768 
 
 Surface and Volume Properties
  Accessible surface: 370.729  Positive charged surface: 254.442  Negative charged surface: 116.287  Volume: 162.625
  Hydrophobic surface: 134.329  Hydrophilic surface: 236.4
 
 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.