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NCID-ZINC01603277

 MMsINC code: MMs02255997
Type: Ionized
Formula: C6H8O6-2
SMILES:   OC(CCC(O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10O6/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/p-2/t3-,4+

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Potential Energy
Epot(MMFF94)=48.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: -0.10158  SlogP: -4.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810084  Sterimol/B1: 2.76748  Sterimol/B2: 3.24537  Sterimol/B3: 3.29786
  Sterimol/B4: 4.03495  Sterimol/L: 11.6958 
 
 Surface and Volume Properties
  Accessible surface: 335.466  Positive charged surface: 163.696  Negative charged surface: 171.77  Volume: 140.875
  Hydrophobic surface: 95.6402  Hydrophilic surface: 239.8258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02255996
NCID-ZINC01603277