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NCID-ZINC04577738

 MMsINC code: MMs02391532
Type: Neutral
Formula: C6H12O6
SMILES:   O(C(=O)C(O)C(O)C(O)CO)C
InChI:   InChI=1/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 0.81145  SlogP: -2.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128562  Sterimol/B1: 2.51168  Sterimol/B2: 3.06194  Sterimol/B3: 3.71418
  Sterimol/B4: 4.77669  Sterimol/L: 12.1959 
 
 Surface and Volume Properties
  Accessible surface: 365.645  Positive charged surface: 266.674  Negative charged surface: 98.9718  Volume: 154
  Hydrophobic surface: 169.206  Hydrophilic surface: 196.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.