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NCID-ZINC04523233

 MMsINC code: MMs02389721
Type: Neutral
Formula: C7H14O6
SMILES:   O(C(C(O)C(O)CO)C(O)C=O)C
InChI:   InChI=1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=64.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.183 g/mol  logS: 1.04443  SlogP: -2.7247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207736  Sterimol/B1: 2.03079  Sterimol/B2: 3.33321  Sterimol/B3: 3.72158
  Sterimol/B4: 6.08745  Sterimol/L: 11.2811 
 
 Surface and Volume Properties
  Accessible surface: 375.053  Positive charged surface: 276.264  Negative charged surface: 98.7895  Volume: 172.5
  Hydrophobic surface: 167.092  Hydrophilic surface: 207.961
 
 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.