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NCID-ZINC01701814

 MMsINC code: MMs02331265
Type: Neutral
Formula: C8H12O7
SMILES:   O(C(=O)C(O)(CC(OC)=O)CC(O)=O)C
InChI:   InChI=1/C8H12O7/c1-14-6(11)4-8(13,3-5(9)10)7(12)15-2/h13H,3-4H2,1-2H3,(H,9,10)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=27.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.177 g/mol  logS: 0.03598  SlogP: -1.0717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101327  Sterimol/B1: 3.16101  Sterimol/B2: 3.28198  Sterimol/B3: 4.10784
  Sterimol/B4: 4.96653  Sterimol/L: 12.9377 
 
 Surface and Volume Properties
  Accessible surface: 406.766  Positive charged surface: 306.05  Negative charged surface: 100.716  Volume: 184
  Hydrophobic surface: 249.604  Hydrophilic surface: 157.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02331266
NCID-ZINC01701814