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PUBCHEM-ZINC06483313

 MMsINC code: MMs03759693
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)=57.5295 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: 0.137454  Sterimol/B1: 2.54153  Sterimol/B2: 2.88741  Sterimol/B3: 3.08323
  Sterimol/B4: 6.22014  Sterimol/L: 10.002 
 
 Surface and Volume Properties
  Accessible surface: 371.9  Positive charged surface: 276.588  Negative charged surface: 95.3114  Volume: 168
  Hydrophobic surface: 141.477  Hydrophilic surface: 230.423
 
 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


MMs03759694
PUBCHEM-ZINC06483313