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NCID-ZINC05203073

 MMsINC code: MMs02448634
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)=64.5391 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: 0.182397  Sterimol/B1: 2.19965  Sterimol/B2: 2.91459  Sterimol/B3: 3.8608
  Sterimol/B4: 6.64594  Sterimol/L: 11.5602 
 
 Surface and Volume Properties
  Accessible surface: 406.34  Positive charged surface: 268.928  Negative charged surface: 137.412  Volume: 190.25
  Hydrophobic surface: 184.475  Hydrophilic surface: 221.865
 
 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.