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PUBCHEM-ZINC05606817

 MMsINC code: MMs03323163
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=73.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.70639  SlogP: -2.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329493  Sterimol/B1: 2.02071  Sterimol/B2: 3.64863  Sterimol/B3: 3.67037
  Sterimol/B4: 6.18055  Sterimol/L: 9.69084 
 
 Surface and Volume Properties
  Accessible surface: 367.141  Positive charged surface: 276.112  Negative charged surface: 91.0289  Volume: 168.125
  Hydrophobic surface: 154.029  Hydrophilic surface: 213.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03323164
PUBCHEM-ZINC05606817