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NCID-ZINC04403327

 MMsINC code: MMs02384706
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-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9085 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: 0.098638  Sterimol/B1: 2.81982  Sterimol/B2: 3.01983  Sterimol/B3: 3.3751
  Sterimol/B4: 4.2705  Sterimol/L: 12.4039 
 
 Surface and Volume Properties
  Accessible surface: 379.796  Positive charged surface: 255.329  Negative charged surface: 124.467  Volume: 178
  Hydrophobic surface: 115.795  Hydrophilic surface: 264.001
 
 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


MMs02384707
NCID-ZINC04403327