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PUBCHEM-ZINC06483312

 MMsINC code: MMs03759691
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(O)=O)C(OC)C(O)C(O)C1O
InChI:   InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5701 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: 0.105244  Sterimol/B1: 2.69137  Sterimol/B2: 2.88089  Sterimol/B3: 3.10089
  Sterimol/B4: 6.21732  Sterimol/L: 10.1367 
 
 Surface and Volume Properties
  Accessible surface: 374.738  Positive charged surface: 275.478  Negative charged surface: 99.2598  Volume: 169.375
  Hydrophobic surface: 141.185  Hydrophilic surface: 233.553
 
 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


MMs03759692
PUBCHEM-ZINC06483312