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NCID-ZINC04578498

 MMsINC code: MMs02391615
Type: Neutral
Formula: C7H12O7
SMILES:   O(C(=O)C(=O)C(O)C(O)C(O)CO)C
InChI:   InChI=1/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.4801  SlogP: -3.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617678  Sterimol/B1: 2.66528  Sterimol/B2: 2.66768  Sterimol/B3: 3.22389
  Sterimol/B4: 4.92923  Sterimol/L: 13.2163 
 
 Surface and Volume Properties
  Accessible surface: 386.207  Positive charged surface: 272.553  Negative charged surface: 113.654  Volume: 172.75
  Hydrophobic surface: 167.988  Hydrophilic surface: 218.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.