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PUBCHEM-ZINC01532570

 MMsINC code: MMs02813647
Type: Neutral
Formula: C6H10O6
SMILES:   OC(C(O)CO)CC(=O)C(O)=O
InChI:   InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=47.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.80797  SlogP: -2.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087049  Sterimol/B1: 2.6756  Sterimol/B2: 2.88537  Sterimol/B3: 3.40999
  Sterimol/B4: 3.81707  Sterimol/L: 12.8902 
 
 Surface and Volume Properties
  Accessible surface: 349.745  Positive charged surface: 222.817  Negative charged surface: 126.928  Volume: 147.75
  Hydrophobic surface: 95.7641  Hydrophilic surface: 253.9809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813648
PUBCHEM-ZINC01532570