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PUBCHEM-ZINC02018106

 MMsINC code: MMs02853785
Type: Neutral
Formula: C7H10O7
SMILES:   OC(CCC(O)=O)(CC(O)=O)C(O)=O
InChI:   InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.15 g/mol  logS: 0.65887  SlogP: -0.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126688  Sterimol/B1: 2.99465  Sterimol/B2: 3.44182  Sterimol/B3: 3.45245
  Sterimol/B4: 4.18873  Sterimol/L: 12.8149 
 
 Surface and Volume Properties
  Accessible surface: 372.804  Positive charged surface: 223.748  Negative charged surface: 149.056  Volume: 163.875
  Hydrophobic surface: 85.1251  Hydrophilic surface: 287.6789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs02853786
PUBCHEM-ZINC02018106