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NCID-ZINC05341165

MMsINC code: MMs02453508

Type: Ionized
Formula: C6H11O6-
SMILES:   OC(C(O)C(O)CO)(C(=O)[O-])C
InChI:   InChI=1/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/p-1/t3-,4-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.148 g/mol  logS: 0.63612  SlogP: -3.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205848  Sterimol/B1: 2.55549  Sterimol/B2: 3.17031  Sterimol/B3: 3.81026
  Sterimol/B4: 4.58581  Sterimol/L: 10.6574 
 
 Surface and Volume Properties
  Accessible surface: 333.176  Positive charged surface: 198.215  Negative charged surface: 134.96  Volume: 147.375
  Hydrophobic surface: 117.481  Hydrophilic surface: 215.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02453507
NCID-ZINC05341165