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NCID-ZINC04726490

 MMsINC code: MMs02398459
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)=63.493 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: 0.316448  Sterimol/B1: 2.89147  Sterimol/B2: 3.22008  Sterimol/B3: 3.98777
  Sterimol/B4: 4.42084  Sterimol/L: 9.74613 
 
 Surface and Volume Properties
  Accessible surface: 339.594  Positive charged surface: 229.52  Negative charged surface: 110.074  Volume: 160
  Hydrophobic surface: 129.203  Hydrophilic surface: 210.391
 
 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.