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NCID-ZINC05732051

 MMsINC code: MMs02491297
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+/m0/s1

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Potential Energy
Epot(MMFF94)=77.0861 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: 0.248417  Sterimol/B1: 2.03991  Sterimol/B2: 2.92069  Sterimol/B3: 3.87242
  Sterimol/B4: 7.5865  Sterimol/L: 10.153 
 
 Surface and Volume Properties
  Accessible surface: 358.734  Positive charged surface: 275.498  Negative charged surface: 83.236  Volume: 161.75
  Hydrophobic surface: 169.47  Hydrophilic surface: 189.264
 
 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.