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NCID-ZINC04353180

 MMsINC code: MMs02383604
Type: Neutral
Formula: C7H14O7
SMILES:   OC(C(O)C(O)CO)C(O)C(O)C=O
InChI:   InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4+,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=90.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.182 g/mol  logS: 1.59215  SlogP: -4.0179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737436  Sterimol/B1: 2.47277  Sterimol/B2: 3.26418  Sterimol/B3: 3.28086
  Sterimol/B4: 3.63904  Sterimol/L: 13.3318 
 
 Surface and Volume Properties
  Accessible surface: 380.568  Positive charged surface: 264.919  Negative charged surface: 115.649  Volume: 179.25
  Hydrophobic surface: 117.311  Hydrophilic surface: 263.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.