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PUBCHEM-ZINC03650859

 MMsINC code: MMs03033971
Type: Neutral
Formula: C7H14O7
SMILES:   OC(C(O)C(=O)C(O)CO)C(O)CO
InChI:   InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.182 g/mol  logS: 1.29335  SlogP: -4.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108702  Sterimol/B1: 2.69654  Sterimol/B2: 3.16115  Sterimol/B3: 3.33845
  Sterimol/B4: 4.64717  Sterimol/L: 12.401 
 
 Surface and Volume Properties
  Accessible surface: 389.463  Positive charged surface: 262.032  Negative charged surface: 127.43  Volume: 177.125
  Hydrophobic surface: 114.435  Hydrophilic surface: 275.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.