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NCID-ZINC05203072

 MMsINC code: MMs02448633
Type: Neutral
Formula: C8H14O7
SMILES:   O(C(C(O)C(O)CO)C(O)C=O)C(=O)C
InChI:   InChI=1/C8H14O7/c1-4(11)15-8(6(13)3-10)7(14)5(12)2-9/h3,5-9,12-14H,2H2,1H3/t5-,6+,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=69.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.193 g/mol  logS: 0.77154  SlogP: -2.808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104881  Sterimol/B1: 2.24242  Sterimol/B2: 3.08095  Sterimol/B3: 3.22284
  Sterimol/B4: 7.32411  Sterimol/L: 11.3028 
 
 Surface and Volume Properties
  Accessible surface: 403.343  Positive charged surface: 264.742  Negative charged surface: 138.602  Volume: 188.625
  Hydrophobic surface: 176.664  Hydrophilic surface: 226.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.