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NCID-ZINC05030939

 MMsINC code: MMs02430722
Type: Ionized
Formula: C6H9O6-
SMILES:   OC(C([O-])C(O)CO)C(=O)C=O
InChI:   InChI=1/C6H9O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-11H,2H2/q-1/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=30.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.132 g/mol  logS: 0.7842  SlogP: -2.7324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0943006  Sterimol/B1: 2.56362  Sterimol/B2: 2.93817  Sterimol/B3: 3.22981
  Sterimol/B4: 4.50207  Sterimol/L: 11.2322 
 
 Surface and Volume Properties
  Accessible surface: 330.94  Positive charged surface: 189.931  Negative charged surface: 141.009  Volume: 143.75
  Hydrophobic surface: 113.496  Hydrophilic surface: 217.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02430721
NCID-ZINC05030939