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SIAL-ZINC04556847

 MMsINC code: MMs03922791
Type: Neutral
Formula: C7H14O6
SMILES:   O(CC(O)C(O)C(O)C(O)C=O)C
InChI:   InChI=1/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.183 g/mol  logS: 1.04443  SlogP: -2.7247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900275  Sterimol/B1: 2.91542  Sterimol/B2: 3.15503  Sterimol/B3: 3.23875
  Sterimol/B4: 3.64409  Sterimol/L: 13.4701 
 
 Surface and Volume Properties
  Accessible surface: 383.728  Positive charged surface: 280.442  Negative charged surface: 103.286  Volume: 172.375
  Hydrophobic surface: 186.013  Hydrophilic surface: 197.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.