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PUBCHEM-ZINC03645619

 MMsINC code: MMs03032690
Type: Tautomer
Formula: C8H12O6
SMILES:   O(C)C=1C(=O)C(O)C(O)(CC=1O)CO
InChI:   InChI=1/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9-10,12-13H,2-3H2,1H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: 0.38866  SlogP: -1.5405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14077  Sterimol/B1: 2.7407  Sterimol/B2: 3.67017  Sterimol/B3: 4.38302
  Sterimol/B4: 4.43873  Sterimol/L: 11.6731 
 
 Surface and Volume Properties
  Accessible surface: 369.295  Positive charged surface: 272.047  Negative charged surface: 97.2482  Volume: 172.125
  Hydrophobic surface: 176.655  Hydrophilic surface: 192.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03032688
PUBCHEM-ZINC03645619