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PUBCHEM-ZINC04245653

 MMsINC code: MMs03107168
Type: Ionized
Formula: C6H9O6-
SMILES:   O1C(C(O)CO)C([O-])C(O)C1=O
InChI:   InChI=1/C6H9O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-8,10H,1H2/q-1/t2-,3+,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.132 g/mol  logS: 0.59109  SlogP: -2.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149339  Sterimol/B1: 2.658  Sterimol/B2: 2.77413  Sterimol/B3: 3.42433
  Sterimol/B4: 4.8239  Sterimol/L: 10.6027 
 
 Surface and Volume Properties
  Accessible surface: 325.747  Positive charged surface: 192.485  Negative charged surface: 133.262  Volume: 139.75
  Hydrophobic surface: 123.382  Hydrophilic surface: 202.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03107167
PUBCHEM-ZINC04245653