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PUBCHEM-ZINC04775447

 MMsINC code: MMs03169596
Type: Neutral
Formula: C7H12O6
SMILES:   O1C(=O)C(O)CC1C(O)C(O)CO
InChI:   InChI=1/C7H12O6/c8-2-4(10)6(11)5-1-3(9)7(12)13-5/h3-6,8-11H,1-2H2/t3-,4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.46084  SlogP: -2.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839339  Sterimol/B1: 2.51348  Sterimol/B2: 2.70809  Sterimol/B3: 3.3182
  Sterimol/B4: 5.11216  Sterimol/L: 12.347 
 
 Surface and Volume Properties
  Accessible surface: 370.076  Positive charged surface: 256.384  Negative charged surface: 113.692  Volume: 160.25
  Hydrophobic surface: 135.871  Hydrophilic surface: 234.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.