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NCID-ZINC04726491

 MMsINC code: MMs02398460
Type: Neutral
Formula: C7H12O6
SMILES:   O1CC12C(O)C(O)C(O)C(O)C2O
InChI:   InChI=1/C7H12O6/c8-2-3(9)5(11)7(1-13-7)6(12)4(2)10/h2-6,8-12H,1H2/t2-,3-,4-,5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=63.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.98184  SlogP: -3.4265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229041  Sterimol/B1: 2.86811  Sterimol/B2: 2.87082  Sterimol/B3: 3.46413
  Sterimol/B4: 4.9263  Sterimol/L: 9.69988 
 
 Surface and Volume Properties
  Accessible surface: 340.927  Positive charged surface: 230.03  Negative charged surface: 110.898  Volume: 157.75
  Hydrophobic surface: 130.618  Hydrophilic surface: 210.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.