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PUBCHEM-ZINC04095621

 MMsINC code: MMs03089454
Type: Neutral
Formula: C7H12O6
SMILES:   O(C)C1C(O)C(O)C(O)C(=O)C1O
InChI:   InChI=1/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=69.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.59679  SlogP: -2.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144849  Sterimol/B1: 2.97803  Sterimol/B2: 2.99564  Sterimol/B3: 3.81466
  Sterimol/B4: 4.90593  Sterimol/L: 10.3469 
 
 Surface and Volume Properties
  Accessible surface: 356.35  Positive charged surface: 265.621  Negative charged surface: 90.7291  Volume: 160.5
  Hydrophobic surface: 147.339  Hydrophilic surface: 209.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.