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NCID-ZINC05732053

 MMsINC code: MMs02491299
Type: Neutral
Formula: C7H12O6
SMILES:   O1C(CO)C(OC)C(O)C(O)C1=O
InChI:   InChI=1/C7H12O6/c1-12-6-3(2-8)13-7(11)5(10)4(6)9/h3-6,8-10H,2H2,1H3/t3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.31743  SlogP: -2.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165317  Sterimol/B1: 2.09732  Sterimol/B2: 2.98698  Sterimol/B3: 3.51693
  Sterimol/B4: 6.9745  Sterimol/L: 9.90814 
 
 Surface and Volume Properties
  Accessible surface: 365.006  Positive charged surface: 270.055  Negative charged surface: 94.9514  Volume: 161.375
  Hydrophobic surface: 167.952  Hydrophilic surface: 197.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.