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NCID-ZINC04403330

 MMsINC code: MMs02384708
Type: Neutral
Formula: C7H14O7
SMILES:   OC(C(O)C(O)C(O)=O)C(O)C(O)C
InChI:   InChI=1/C7H14O7/c1-2(8)3(9)4(10)5(11)6(12)7(13)14/h2-6,8-12H,1H3,(H,13,14)/t2-,3-,4+,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=70.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.182 g/mol  logS: 1.09911  SlogP: -3.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123238  Sterimol/B1: 2.93887  Sterimol/B2: 3.02663  Sterimol/B3: 3.91752
  Sterimol/B4: 3.936  Sterimol/L: 12.3559 
 
 Surface and Volume Properties
  Accessible surface: 382.546  Positive charged surface: 249.241  Negative charged surface: 133.305  Volume: 177.5
  Hydrophobic surface: 105.455  Hydrophilic surface: 277.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02384709
NCID-ZINC04403330