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NCID-ZINC05203146

 MMsINC code: MMs02448685
Type: Neutral
Formula: C8H14O7
SMILES:   O(C(=O)C)CC(O)C(O)C(O)C(O)C=O
InChI:   InChI=1/C8H14O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h2,5-8,11-14H,3H2,1H3/t5-,6+,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=71.2444 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: 0.0573626  Sterimol/B1: 2.48372  Sterimol/B2: 3.41551  Sterimol/B3: 3.48486
  Sterimol/B4: 3.52077  Sterimol/L: 14.7412 
 
 Surface and Volume Properties
  Accessible surface: 415.909  Positive charged surface: 270.721  Negative charged surface: 145.188  Volume: 193.25
  Hydrophobic surface: 185.284  Hydrophilic surface: 230.625
 
 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.